Table 1. Data-collection and processing statistics for PF0899.
Values in parentheses are for the highest resolution shell.
| Data set | 1 | 2 | 3 | 4 | 5 | 6 |
|---|---|---|---|---|---|---|
| Crystal | Crystal 1 | Crystal 2 (1) | Crystal 2 (2) | Crystal 2 (3) | Crystal 3 | Crystal 4† |
| Soaking conditions | KI | K2PtCl4 + KI | K2PtCl4 + KI | K2PtCl4 + KI | K2PtCl4 + KI | KAu(CN)2 |
| X-ray source | APS 17ID | APS 17ID | APS 22ID | UGA Cr-2 | UGA Cr-2 | APS 22ID |
| Detector | ADSC Q210 | ADSC Q210 | MAR 225 | R-AXIS IV | R-AXIS IV | MAR 225 |
| Wavelength () | 1.0000 | 1.0000 | 1.0000 | 2.2909 | 2.2909 | 1.0000 |
| Crystal-to-detector distance (mm) | 220.00 | 200.00 | 180.00 | 96.80 | 96.60 | 180.00 |
| Oscillation width () | 1.0 | 1.0 | 1.0 | 1.0 | 1.0 | 1.0 |
| No. of images | 360 | 180 | 360 | 360 | 360 | 360 |
| Resolution () | 20.02.25 (2.352.25) | 20.02.07 (2.142.07) | 50.02.00 (2.072.00) | 12.02.50 (2.592.50) | 15.02.50 (2.592.50) | 20.01.85 (1.921.85) |
| Unit-cell parameters | ||||||
| a = b () | 47.1 | 47.0 | 47.1 | 47.1 | 47.0 | 47.1 |
| c () | 84.1 | 83.9 | 83.9 | 83.9 | 83.9 | 83.9 |
| Space group | P3221 | P3221 | P3221 | P3221 | P3221 | P3221 |
| Redundancy | 10.0 (8.3) | 10.2 (9.6) | 8.3 (4.0) | 10.8 (5.0) | 16.6 (6.2) | 9.9 (6.7) |
| Unique reflections | 5459 (639) | 6938 (661) | 7620 (681) | 3984 (395) | 3909 (330) | 9476 (840) |
| Completeness (%) | 99.2 (94.5) | 99.3 (95.2) | 98.6 (91.5) | 99.8 (98.3) | 98.1 (82.1) | 98.5 (92.4) |
| I/(I) | 25.7 (12.0) | 60.0 (13.2) | 53.8 (9.6) | 30.4 (4.4) | 36.6 (3.5) | 54.3 (6.1) |
| R sym ‡ (%) | 6.9 (19.7) | 4.8 (16.8) | 5.3 (14.6) | 10.1 (33.8) | 8.9 (39.1) | 4.4 (25.1) |
| No. of heavy-atom sites found | 0 | 1 | 3 | 2 | 2 | 1 |
†
This data set was used for the final refinement.
‡
See Drenth (1999 ▶).