Table I. Data collection and phasing statistics.
All the datasets were collected at 120 K on Rigaku RU-H3R rotating anode generator using MAR345dtb detector. Phases were determined using MIR. Data in parentheses are for highest resolution bin.
| Dataset | Native | HgCN | Pb(CH3COO)2 | CdCl2 |
| Space group | P212121 | P212121 | P212121 | P212121 |
| Unit cell dimensions (Å; a, b, c) | 83.2, 88.1, 154.5 | 83.4, 89.0, 154.1 | 83.4, 85.9, 154.1 | 82.8, 87.4, 154.0 |
| Resolution (Å) | 50–2.2 (2.32–2.2) | 50-2.8 (2.882.8) | 50–2.5 (2.59–2.5) | 50–2.5 (2.61–2.5) |
| Observed reflections | 185,883 (26,826) | 101,610 (9,155) | 124,744 (11,542) | 182,495 (17,141) |
| Unique reflections | 54,633 (8,105) | 28,804 (2,543) | 38,827 (3,607) | 37,629 (3,586) |
| Rmerge (%)a | 12.9 (49.1) | 13.4 (32.22) | 13.7 (40.6) | 8.7 (25.9) |
| Completion (%) | 93.9 (96.5) | 97.3 (88.0) | 99.0 (93.8) | 97.1 (94.6) |
| Multiplicity | 3.4 (3.3) | 3.5 (3.6) | 3.2 (3.2) | 4.79 (4.78) |
| I/σ | 5.2 (1.9) | 3.0 (1.5) | 2.8 (1.2) | 3.7 (1.8) |
| MIR statistics | ||||
| Riso (%)b | 20.6 | 17.1 | 11.9 | |
| Phasing powerc; centric (acentric) | 0.87 (1.11) | 0.51 (0.61) | 0.24 (0.25) | |
| Rcullis (%)d | 0.66 | 0.71 | 0.83 | |
| No. of sites | 5 | 4 | 1 | |
| Figure of merit/Z score | 0.40/22.2 | |||
a
Rmerge = Σ[I − (I)]/Σ(I), where I is the integrated intensity of a given reflection.
b
Riso = Σ|FPH − FP|/ΣFP, where FPH and FP are derivative and native structure factor amplitudes, respectively.
c
Phasing power = <r.m.s. heavy atom structure factor>/<r.m.s. lack of closure>.
d
Rcullis = Σ‖FPH ± FP| − FH|/Σ|FPH − FP| for centric reflections.