----- The following likely solutions will be tested after integration is complete. Quality Lattice Spacegroup # Cell Parameters 5.0 cI I23 197 77.9 78.0 77.9 90.0 90.2 90.0 4.5 hR R3 146 109.9 110.2 67.5 90.0 90.0 119.9 4.7 hR R3 146 110.2 110.2 67.4 90.1 89.9 120.0 5.2 tI I4 79 77.9 77.9 78.0 90.0 90.0 89.8 5.6 tI I4 79 77.9 78.0 77.9 90.0 90.2 90.0 5.0 oI I222 23 78.0 77.9 77.9 89.8 90.0 90.0 1.4 oF F222 22 78.0 109.9 110.3 90.0 90.0 90.0 0.6 mI C2 5 78.0 110.3 67.4 90.0 125.4 90.0 0.8 mC C2 5 78.0 109.9 67.5 90.0 125.3 90.0 1.2 mC C2 5 109.9 78.0 77.9 90.0 134.9 90.0 2.5 mC C2 5 78.0 110.3 67.4 90.0 125.3 90.0 0.0 aP P1 1 67.4 67.4 67.5 109.5 109.5 109.3 ----- The following unlikely solutions have been rejected. 165.3 aP P1 1 67.4 67.4 67.5 70.5 70.5 109.3 166.1 mC C2 5 78.0 109.9 67.5 90.0 125.3 90.0 167.9 mC C2 5 78.0 110.3 67.4 90.0 125.3 90.0 172.1 cP P23 195 67.4 67.4 67.5 109.5 109.5 109.3 248.0 mC C2 5 129.2 67.4 67.4 109.3 121.4 80.1 248.0 mC C2 5 129.2 67.4 67.4 109.3 121.4 80.1 249.8 mC C2 5 129.2 67.4 67.4 109.3 121.4 80.1 330.7 oI I222 23 67.4 67.4 110.3 90.0 90.0 109.3 331.0 tI I4 79 67.4 67.4 110.3 90.0 90.0 109.3 332.6 mP P2 3 67.4 67.4 67.5 109.5 109.5 109.3 332.8 mP P2 3 67.4 67.4 67.5 109.5 109.5 109.3 334.4 oC C222 21 77.9 110.2 67.4 90.1 125.1 89.9 334.6 mP P2 3 67.4 67.4 67.5 109.5 109.5 109.3 335.3 oC C222 21 78.0 109.9 67.5 90.0 125.3 90.0 415.3 oC C222 21 67.4 129.2 67.4 58.6 109.3 99.9 415.5 oC C222 21 67.4 129.2 67.4 58.6 109.3 99.9 417.1 hP P3 143 67.4 67.5 67.4 109.5 109.3 109.5 417.3 oC C222 21 67.4 129.2 67.4 58.6 109.3 99.9 419.4 hP P3 143 67.4 67.5 67.4 109.5 109.3 109.5 497.9 mC C2 5 67.4 129.3 67.4 58.6 70.7 80.1 498.2 mC C2 5 67.4 129.2 67.4 58.6 70.7 80.1 500.0 mC C2 5 67.4 129.2 67.4 58.6 70.7 80.1 500.1 oP P222 16 67.4 67.4 67.5 109.5 109.5 109.3 500.4 hR R3 146 109.9 77.9 129.3 107.6 90.0 134.9 500.6 tP P4 75 67.4 67.4 67.5 109.5 109.5 109.3 501.9 tP P4 75 67.4 67.5 67.4 109.5 109.3 109.5 582.9 cF F23 196 129.0 67.5 129.0 100.0 116.9 100.1 663.2 mC C2 5 169.5 67.4 77.9 125.2 133.4 48.7 665.1 oI I222 23 67.4 77.9 129.0 107.4 58.7 125.1 705.8 oF F222 22 67.4 169.5 129.2 61.1 99.9 131.3 707.6 tI I4 79 77.9 129.0 67.4 58.7 54.9 72.6 746.0 hR R3 146 67.4 109.9 170.0 90.0 82.4 144.6 ------------------------------------------------------------------------------- Spacegroup: 197 I23 Cell parameters: 78.180 78.180 78.180 90.000 90.000 90.000 Unique reflections: 5988 I/sigma(I): 35.810 R_meas: 4.300 % Completeness: 98.500 % Redundancy: 7.036 Index quality: 5.000 (lower is better) Score: 678579.554 (higer is better) Reindexing Matrix: -1 0 -1 0 1 1 0 0 0 -1 -1 0 SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= 0.0 AS FUNCTION OF RESOLUTION RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas Rmrgd-F S_norm/ LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected S_ano 5.59 1647 262 280 93.6% 2.9% 3.5% 1644 48.73 3.3% 1.6% 1.03 4.03 3042 437 437 100.0% 3.5% 3.5% 3042 51.87 3.8% 1.5% 1.00 3.32 3736 544 544 100.0% 4.2% 3.6% 3736 49.68 4.6% 2.0% 0.98 2.88 4624 635 635 100.0% 3.5% 3.7% 4624 47.06 3.8% 1.7% 1.01 2.58 5197 711 711 100.0% 3.4% 4.1% 5197 41.54 3.7% 1.7% 1.00 2.36 5664 777 777 100.0% 4.1% 4.5% 5664 36.64 4.4% 2.2% 1.01 2.19 6182 854 859 99.4% 5.4% 5.4% 6182 30.69 5.8% 3.2% 1.00 2.05 6499 895 902 99.2% 6.8% 6.5% 6499 25.41 7.3% 4.4% 1.00 1.93 5543 873 932 93.7% 9.3% 9.0% 5513 17.32 10.1% 7.0% 1.01 total 42134 5988 6077 98.5% 4.0% 4.0% 42101 35.81 4.3% 2.4% 1.00 ------------------------------------------------------------------------------- Spacegroup: 146 R3 Cell parameters: 110.520 110.520 67.700 90.000 90.000 120.000 Unique reflections: 21560 I/sigma(I): 20.960 R_meas: 3.600 % Completeness: 93.700 % Redundancy: 1.914 Index quality: 4.500 (lower is better) Score: 179008.881 (higer is better) Reindexing Matrix: 1 1 2 0 1 0 -1 0 0 1 0 0 SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= 0.0 AS FUNCTION OF RESOLUTION RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas Rmrgd-F S_norm/ LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected S_ano 5.59 1630 808 956 84.5% 2.2% 2.3% 1469 33.82 3.0% 2.1% 1.17 4.03 2989 1480 1597 92.7% 2.2% 2.3% 2682 33.70 3.0% 2.2% 1.16 3.32 3735 1904 2030 93.8% 2.5% 2.4% 3292 31.75 3.3% 2.4% 1.08 2.88 4547 2325 2398 97.0% 2.4% 2.5% 4011 28.28 3.3% 2.6% 1.05 2.58 5117 2637 2696 97.8% 2.6% 2.8% 4512 24.08 3.6% 3.1% 1.18 2.36 5541 2884 2963 97.3% 3.2% 3.2% 4851 20.53 4.3% 3.9% 1.13 2.19 6009 3150 3291 95.7% 4.0% 4.0% 5272 16.69 5.5% 5.4% 1.01 2.05 6182 3257 3404 95.7% 5.2% 5.0% 5414 13.48 7.0% 7.2% 1.09 1.93 5508 3115 3665 85.0% 7.2% 6.9% 4437 9.39 9.8% 10.9% 0.99 total 41258 21560 23000 93.7% 2.7% 2.7% 35940 20.96 3.6% 3.8% 1.10 ------------------------------------------------------------------------------- Spacegroup: 146 R3 Cell parameters: 110.570 110.570 67.690 90.000 90.000 120.000 Unique reflections: 21621 I/sigma(I): 20.870 R_meas: 3.700 % Completeness: 93.700 % Redundancy: 1.917 Index quality: 4.700 (lower is better) Score: 178240.121 (higer is better) Reindexing Matrix: -1 -2 -1 0 2 1 1 0 0 0 1 0 SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= 0.0 AS FUNCTION OF RESOLUTION RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas Rmrgd-F S_norm/ LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected S_ano 5.59 1631 805 956 84.2% 2.3% 2.4% 1473 32.53 3.1% 2.2% 1.03 4.03 2998 1488 1597 93.2% 2.3% 2.4% 2697 32.38 3.1% 2.2% 1.10 3.32 3767 1912 2030 94.2% 2.4% 2.5% 3343 30.77 3.3% 2.4% 1.08 2.88 4562 2333 2398 97.3% 2.4% 2.6% 4059 27.74 3.3% 2.6% 1.16 2.58 5121 2637 2696 97.8% 2.7% 2.8% 4574 23.93 3.7% 3.2% 1.04 2.36 5573 2897 2963 97.8% 3.1% 3.2% 4980 20.68 4.3% 3.8% 0.99 2.19 6042 3159 3291 96.0% 4.0% 3.9% 5419 17.09 5.5% 5.4% 0.97 2.05 6315 3314 3456 95.9% 4.9% 4.8% 5676 13.96 6.7% 7.0% 1.01 1.93 5433 3076 3677 83.7% 6.5% 6.6% 4505 9.80 9.0% 10.6% 1.14 total 41442 21621 23064 93.7% 2.7% 2.8% 36726 20.87 3.7% 3.8% 1.07 ------------------------------------------------------------------------------- Spacegroup: 79 I4 Cell parameters: 78.140 78.140 78.160 90.000 90.000 90.000 Unique reflections: 15204 I/sigma(I): 22.570 R_meas: 4.000 % Completeness: 86.600 % Redundancy: 2.518 Index quality: 5.200 (lower is better) Score: 197147.440 (higer is better) Reindexing Matrix: 0 -1 -1 0 1 0 1 0 -1 -1 0 0 SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= 0.0 AS FUNCTION OF RESOLUTION RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas Rmrgd-F S_norm/ LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected S_ano 5.59 1612 598 757 79.0% 2.7% 2.9% 1523 33.71 3.4% 2.2% 1.09 4.03 2882 1069 1236 86.5% 2.8% 2.9% 2722 33.79 3.5% 2.2% 0.99 3.32 3499 1351 1559 86.7% 3.3% 2.9% 3291 32.00 4.0% 2.7% 0.96 2.88 4252 1631 1834 88.9% 2.9% 3.1% 4022 29.51 3.7% 2.6% 1.03 2.58 4737 1837 2059 89.2% 2.8% 3.3% 4483 25.81 3.5% 2.8% 1.06 2.36 5104 2016 2258 89.3% 3.3% 3.7% 4843 22.65 4.2% 3.5% 1.13 2.19 5503 2188 2504 87.4% 4.2% 4.3% 5255 19.07 5.3% 4.8% 1.04 2.05 5638 2266 2587 87.6% 5.2% 5.1% 5414 15.84 6.7% 6.5% 1.01 1.93 5061 2248 2770 81.2% 7.4% 7.0% 4616 11.01 9.5% 10.8% 1.06 total 38288 15204 17564 86.6% 3.2% 3.3% 36169 22.57 4.0% 3.7% 1.01 ------------------------------------------------------------------------------- Spacegroup: 79 I4 Cell parameters: 78.170 78.170 78.140 90.000 90.000 90.000 Unique reflections: 13613 I/sigma(I): 13.630 R_meas: 7.000 % Completeness: 77.400 % Redundancy: 2.541 Index quality: 5.600 (lower is better) Score: 85768.690 (higer is better) Reindexing Matrix: -1 0 -1 0 1 1 0 0 0 -1 -1 0 SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= 0.0 AS FUNCTION OF RESOLUTION RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas Rmrgd-F S_norm/ LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected S_ano 5.59 1334 502 757 66.3% 3.5% 3.5% 1229 26.74 4.2% 2.5% 1.03 4.03 2317 939 1236 76.0% 3.6% 3.5% 2094 25.48 4.5% 2.8% 0.98 3.32 2918 1184 1559 75.9% 4.5% 3.7% 2600 23.29 5.5% 3.5% 0.91 2.88 3509 1429 1834 77.9% 4.4% 4.3% 3099 19.32 5.3% 3.6% 0.95 2.58 4086 1630 2059 79.2% 5.5% 5.6% 3586 15.46 6.5% 4.5% 0.99 2.36 4482 1795 2256 79.6% 7.8% 7.3% 3930 12.48 9.4% 6.5% 1.00 2.19 5124 1981 2487 79.7% 11.2% 10.3% 4491 9.60 13.2% 8.8% 1.02 2.05 5568 2115 2616 80.8% 15.2% 13.3% 4926 7.57 18.1% 12.9% 1.03 1.93 5249 2038 2783 73.2% 23.5% 20.2% 4584 5.11 28.2% 21.0% 1.04 total 34587 13613 17587 77.4% 5.8% 5.3% 30539 13.63 7.0% 6.2% 0.98 ------------------------------------------------------------------------------- Spacegroup: 23 I222 Cell parameters: 78.200 78.260 78.170 90.000 90.000 90.000 Unique reflections: 12125 I/sigma(I): 25.950 R_meas: 4.000 % Completeness: 66.500 % Redundancy: 3.456 Index quality: 5.000 (lower is better) Score: 234144.375 (higer is better) Reindexing Matrix: 1 1 0 0 -1 0 -1 0 0 1 1 0 SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= 0.0 AS FUNCTION OF RESOLUTION RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas Rmrgd-F S_norm/ LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected S_ano 5.59 1645 452 833 54.3% 2.7% 3.1% 1595 38.76 3.2% 1.9% 1.04 4.04 3024 798 1308 61.0% 3.1% 3.1% 2951 39.83 3.5% 2.0% 1.00 3.32 3714 1021 1630 62.6% 3.5% 3.1% 3627 37.67 4.1% 2.5% 0.96 2.88 4612 1258 1903 66.1% 3.1% 3.3% 4516 34.70 3.6% 2.3% 0.99 2.59 5174 1446 2133 67.8% 3.0% 3.5% 5054 30.09 3.5% 2.6% 1.00 2.36 5613 1614 2324 69.4% 3.5% 3.9% 5482 26.25 4.1% 3.1% 1.02 2.19 6065 1766 2561 69.0% 4.5% 4.6% 5920 22.03 5.3% 4.4% 0.99 2.05 6382 1886 2688 70.2% 5.7% 5.5% 6231 18.30 6.8% 5.9% 1.02 1.93 5677 1884 2863 65.8% 7.9% 7.5% 5375 12.70 9.5% 9.2% 1.03 total 41906 12125 18243 66.5% 3.5% 3.5% 40751 25.95 4.0% 3.3% 0.99 ------------------------------------------------------------------------------- Spacegroup: 22 F222 Cell parameters: 78.150 110.440 110.500 90.000 90.000 90.000 Unique reflections: 14374 I/sigma(I): 22.640 R_meas: 3.900 % Completeness: 79.700 % Redundancy: 2.535 Index quality: 1.400 (lower is better) Score: 173955.986 (higer is better) Reindexing Matrix: 1 1 0 0 1 1 2 0 1 -1 0 0 SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= 0.0 AS FUNCTION OF RESOLUTION RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas Rmrgd-F S_norm/ LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected S_ano 5.58 1585 593 811 73.1% 2.6% 2.8% 1481 35.20 3.2% 1.9% 1.11 4.03 2811 1054 1288 81.8% 2.8% 2.8% 2617 35.15 3.4% 2.1% 0.99 3.32 3366 1312 1609 81.5% 3.1% 2.8% 3104 33.02 3.8% 2.4% 0.97 2.88 4056 1560 1885 82.8% 2.9% 3.0% 3745 30.02 3.5% 2.5% 1.04 2.58 4492 1736 2107 82.4% 2.9% 3.3% 4143 25.93 3.6% 2.8% 1.06 2.36 4770 1885 2302 81.9% 3.4% 3.7% 4398 22.08 4.2% 3.6% 1.13 2.19 5215 2049 2535 80.8% 4.5% 4.5% 4833 18.33 5.6% 5.1% 1.03 2.05 5380 2139 2660 80.4% 5.7% 5.6% 4997 14.92 7.1% 6.7% 1.01 1.93 4762 2046 2828 72.3% 8.3% 7.9% 4266 10.37 10.4% 11.0% 1.03 total 36437 14374 18025 79.7% 3.2% 3.2% 33584 22.64 3.9% 3.6% 1.02 ------------------------------------------------------------------------------- Spacegroup: 5 C2 Cell parameters: 78.150 110.500 67.670 90.000 125.296 90.000 Unique reflections: 22976 I/sigma(I): 19.420 R_meas: 3.400 % Completeness: 65.300 % Redundancy: 1.517 Index quality: 0.600 (lower is better) Score: 69189.897 (higer is better) Reindexing Matrix: -1 -1 0 0 1 -1 0 0 1 1 1 0 SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= 0.0 AS FUNCTION OF RESOLUTION RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas Rmrgd-F S_norm/ LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected S_ano 5.58 1545 878 1506 58.3% 2.1% 2.1% 1328 33.36 2.9% 2.1% 0.75 4.03 2697 1584 2472 64.1% 2.0% 2.1% 2224 32.65 2.9% 2.1% 0.90 3.32 3277 2020 3110 65.0% 2.1% 2.1% 2510 30.20 3.0% 2.3% 0.77 2.88 3834 2431 3664 66.3% 2.3% 2.3% 2801 26.52 3.3% 2.7% 1.18 2.58 4253 2774 4116 67.4% 2.5% 2.6% 2955 22.30 3.6% 3.2% 1.16 2.36 4468 2999 4504 66.6% 2.9% 3.0% 2937 18.78 4.1% 3.9% 5.09 2.19 5015 3411 4974 68.6% 3.8% 3.9% 3203 14.88 5.4% 5.6% 0.79 2.05 5190 3600 5236 68.8% 4.9% 4.9% 3175 12.04 6.9% 7.6% 0.88 1.93 4587 3279 5588 58.7% 7.5% 7.3% 2609 8.35 10.6% 12.9% 1.52 total 34866 22976 35170 65.3% 2.4% 2.4% 23742 19.42 3.4% 3.6% 0.87 ------------------------------------------------------------------------------- Spacegroup: 5 C2 Cell parameters: 78.130 110.440 67.650 90.000 125.256 90.000 Unique reflections: 23580 I/sigma(I): 19.880 R_meas: 3.300 % Completeness: 67.200 % Redundancy: 1.491 Index quality: 0.800 (lower is better) Score: 70115.135 (higer is better) Reindexing Matrix: -1 -1 0 0 -1 -1 -2 0 1 0 0 0 SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= 0.0 AS FUNCTION OF RESOLUTION RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas Rmrgd-F S_norm/ LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected S_ano 5.58 1568 932 1506 61.9% 2.0% 2.0% 1272 33.36 2.8% 2.1% 0.00 4.03 2755 1676 2472 67.8% 2.0% 2.0% 2156 32.83 2.8% 2.1% 0.77 3.32 3354 2120 3110 68.2% 2.1% 2.1% 2465 30.64 2.9% 2.2% 0.89 2.88 3883 2522 3664 68.8% 2.2% 2.2% 2720 26.91 3.1% 2.6% 0.76 2.58 4318 2863 4112 69.6% 2.5% 2.6% 2905 22.80 3.5% 3.1% 1.17 2.36 4477 3053 4496 67.9% 2.9% 3.0% 2844 19.10 4.0% 3.8% 1.06 2.19 5001 3453 4951 69.7% 3.7% 3.8% 3093 15.23 5.2% 5.5% 0.91 2.05 5166 3617 5204 69.5% 4.7% 4.7% 3093 12.39 6.7% 7.2% 0.86 1.93 4625 3344 5578 59.9% 7.2% 7.0% 2558 8.64 10.1% 12.0% 0.91 total 35147 23580 35093 67.2% 2.3% 2.4% 23106 19.88 3.3% 3.5% 0.88 ------------------------------------------------------------------------------- Spacegroup: 5 C2 Cell parameters: 110.590 78.200 78.250 90.000 135.025 90.000 Unique reflections: 19470 I/sigma(I): 21.320 R_meas: 3.900 % Completeness: 54.900 % Redundancy: 2.146 Index quality: 1.200 (lower is better) Score: 105725.139 (higer is better) Reindexing Matrix: 1 1 2 0 1 1 0 0 -1 0 -1 0 SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= 0.0 AS FUNCTION OF RESOLUTION RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas Rmrgd-F S_norm/ LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected S_ano 5.59 1639 645 1544 41.8% 2.6% 2.8% 1499 33.81 3.2% 2.0% 1.10 4.04 3008 1223 2497 49.0% 2.8% 2.8% 2687 33.31 3.4% 2.1% 0.99 3.32 3702 1601 3146 50.9% 3.1% 2.8% 3223 31.20 3.9% 2.6% 0.96 2.88 4590 2017 3696 54.6% 2.8% 3.0% 3956 28.49 3.5% 2.4% 1.04 2.59 5160 2335 4142 56.4% 2.7% 3.2% 4370 24.73 3.4% 2.7% 1.08 2.36 5599 2614 4535 57.6% 3.2% 3.5% 4688 21.53 4.0% 3.4% 1.14 2.19 6071 2920 5007 58.3% 4.0% 4.1% 5009 18.00 5.1% 4.7% 1.04 2.05 6353 3105 5256 59.1% 5.1% 4.9% 5216 14.94 6.5% 6.3% 1.03 1.93 5657 3009 5617 53.6% 7.0% 6.7% 4355 10.71 9.0% 10.0% 1.07 total 41780 19470 35440 54.9% 3.1% 3.1% 35003 21.32 3.9% 3.5% 1.02 ------------------------------------------------------------------------------- Spacegroup: 5 C2 Cell parameters: 78.150 110.500 67.640 90.000 125.265 90.000 Unique reflections: 22976 I/sigma(I): 19.420 R_meas: 3.400 % Completeness: 65.400 % Redundancy: 1.517 Index quality: 2.500 (lower is better) Score: 69295.854 (higer is better) Reindexing Matrix: 1 1 0 0 -1 1 0 0 0 0 1 0 SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= 0.0 AS FUNCTION OF RESOLUTION RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas Rmrgd-F S_norm/ LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected S_ano 5.58 1545 878 1506 58.3% 2.1% 2.1% 1328 33.36 2.9% 2.1% 0.75 4.03 2697 1584 2472 64.1% 2.0% 2.1% 2224 32.65 2.9% 2.1% 0.90 3.32 3277 2020 3110 65.0% 2.1% 2.1% 2510 30.20 3.0% 2.3% 0.77 2.88 3834 2431 3664 66.3% 2.3% 2.3% 2801 26.52 3.3% 2.7% 1.18 2.58 4253 2774 4116 67.4% 2.5% 2.6% 2955 22.30 3.6% 3.2% 1.16 2.36 4468 2999 4504 66.6% 2.9% 3.0% 2937 18.78 4.1% 3.9% 5.10 2.19 5013 3410 4972 68.6% 3.8% 3.9% 3201 14.88 5.4% 5.6% 0.79 2.05 5189 3599 5234 68.8% 4.9% 4.9% 3175 12.04 7.0% 7.6% 0.88 1.93 4590 3281 5577 58.8% 7.5% 7.3% 2611 8.36 10.6% 12.8% 1.52 total 34866 22976 35155 65.4% 2.4% 2.4% 23742 19.42 3.4% 3.6% 0.87 ------------------------------------------------------------------------------- Spacegroup: 1 P1 Cell parameters: 67.710 67.720 67.720 109.510 109.421 109.473 Unique reflections: 31418 I/sigma(I): 19.140 R_meas: 3.200 % Completeness: 45.300 % Redundancy: 1.333 Index quality: 0.000 (lower is better) Score: 39525.508 (higer is better) Reindexing Matrix: 0 0 1 0 -1 -1 -1 0 1 0 0 0 SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= 0.0 AS FUNCTION OF RESOLUTION RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas Rmrgd-F S_norm/ LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected S_ano 5.59 1631 990 2898 34.2% 2.1% 2.1% 1282 31.63 3.0% 2.1% 0.00 4.03 3010 1950 4835 40.3% 2.0% 2.1% 2120 30.55 2.9% 2.1% 0.00 3.32 3845 2647 6118 43.3% 2.1% 2.2% 2396 28.60 3.0% 2.2% 0.00 2.88 4582 3278 7224 45.4% 2.2% 2.3% 2608 25.60 3.1% 2.5% 0.00 2.59 5134 3791 8123 46.7% 2.4% 2.5% 2686 22.09 3.4% 2.9% 0.00 2.36 5564 4251 8907 47.7% 2.7% 2.8% 2626 18.98 3.8% 3.5% 0.00 2.19 6093 4757 9844 48.3% 3.2% 3.3% 2672 15.78 4.6% 4.8% 0.00 2.05 6398 5096 10375 49.1% 4.0% 4.0% 2604 13.09 5.7% 6.1% 0.00 1.93 5635 4658 11063 42.1% 5.6% 5.5% 1954 9.59 7.9% 9.7% 0.00 total 41892 31418 69387 45.3% 2.3% 2.4% 20948 19.14 3.2% 3.1% 0.00 Best Solution: ---------------------------------------------------------------- Spacegroup: 197 I23 Cell parameters: 78.180 78.180 78.180 90.000 90.000 90.000 Unique reflections: 5988 I/sigma(I): 35.810 R_meas: 4.300 % Completeness: 98.500 % Redundancy: 7.036 Index quality: 5.000 (lower is better) Score: 678579.554 (higer is better) Reindexing Matrix: -1 0 -1 0 1 1 0 0 0 -1 -1 0