Table 2. Data-collection, processing and phasing statistics for crystal form C2-93.
Values in parentheses are for the outer shell.
| Native 3 (Zn) | Ta6Br12 | HDPOA-Yb | Phenyl lead | |||
|---|---|---|---|---|---|---|
| Native 1 (MR and SIRAS) | Native 2 (MIRAS) | Zn peak | Ta peak | Yb L III peak | Pb peak | |
| Data collection | ||||||
| Space group | C2 | C2 | C2 | C2 | C2 | C2 |
| Unit-cell parameters | ||||||
| a (Å) | 427.4 | 425.2 | 426.8 | 425.1 | 425.6 | 423.1 |
| b (Å) | 141.6 | 140.6 | 141.0 | 141.0 | 141.2 | 141.2 |
| c (Å) | 142.3 | 139.7 | 141.3 | 140.6 | 140.3 | 140.2 |
| β (°) | 93.93 | 93.35 | 94.42 | 94.43 | 93.50 | 93.73 |
| Beamline | ID23-2, ESRF | PX1, SOLEIL | ID23-1, ESRF | ID14-4, ESRF | PX1, SOLEIL | ID29, ESRF |
| Detector | MAR CCD 225 | PILATUS 6M | ADSC Q315r | ADSC Q315r | PILATUS 6M | ADSC Q315r |
| Wavelength (Å) | 0.87260 | 1.07160 | 1.28270 | 1.25452 | 1.38530 | 0.94770 |
| E (eV) | 14208 | 11570 | 9666 | 9883 | 8950 | 13083 |
| ϕtotal (°) | 140 | 580 | 360 | 360 | 360 | 360 |
| Δϕ (°) | 0.5 | 0.1 | 0.5 | 1.0 | 0.2 | 1.0 |
| Data processing | ||||||
| Resolution (Å) | 50.0–4.00 (4.25–4.00) | 97.3–3.27 (3.35–3.27) | 50.0–4.20 (4.43–4.20) | 58.9–6.65 (6.83–6.65) | 60.0–4.70 (4.90–4.70) | 50.0–5.75 (5.90–5.75) |
| Total reflections | 224284 (37699) | 1393070 (105561) | 460573 (68543) | 114182 (7769) | 282648 (21513) | 173563 (11867) |
| Unique reflections† | 71035 (11822) | 127066 (9384) | 120171 (18270) | 29702 (2104) | 81899 (6103) | 45593 (3417) |
| Multiplicity | 3.1 (3.2) | 11.0 (11.2) | 3.8 (3.8) | 3.8 (3.7) | 3.5 (3.5) | 3.8 (3.5) |
| Completeness (%) | 98.9 (99.5) | 100.0 (99.9) | 98.7 (93.2) | 99.3 (97.0) | 99.5 (99.5) | 99.2 (99.7) |
| R meas (%) | 20.0 (113.5) | 16.2 (583.8) | 22.7 (172.3) | 15.1 (178.9) | 12.6 (134.9) | 16.6 (136.4) |
| 〈I/σ(I)〉 | 6.04 (1.27) | 10.85 (0.51) | 5.26 (1.16) | 10.02 (1.00) | 9.13 (1.35) | 8.63 (1.36) |
| CC1/2 | 0.996 (0.372) | 0.999 (0.317) | 0.992 (0.416) | 0.997 (0.265) | 0.997 (0.580) | 0.995 (0.425) |
| Wilson B (Å2) | 127.6 | 122.3 | 159.5 | 391.5 | 232.2 | 293.6 |
| Phasing/markers | ||||||
| Sites | N/A | N/A | 7 Zn | 7 Ta + 7 Zn | 4 Yb | 1 Pb |
| SIRAS FOM (exp/DM) | 0.08/0.64 | N/A | ||||
| MIRAS FOM (exp/DM) | 0.21/0.67 | N/A | ||||
†
For anomalous data, Friedel pairs were treated as separate reflections.