Table 2. Data-processing and phasing statistics for the in cellulo derivatives.
| Native | KAu(CN)2 | KAuBr4 | KAuCl4 | KI/I2 | |
|---|---|---|---|---|---|
| Data collection | |||||
| Wavelength (Å) | 1.0000 | 0.8920 | 0.8920 | 0.8920 | 0.9537 |
| No. of crystals | 9 | 8 | 10 | 12 | 18 |
| Resolution range† (Å) | 30–1.55 (1.61–1.55) | 30–1.95 (2.02–1.95) | 25–2.70 (2.80–2.70) | 30–2.50 (2.59–2.50) | 30–2.20 (2.28–2.20) |
| Space group | I23 | I23 | I23 | I23 | I23 |
| Unit-cell parameters (Å) | a = b = c = 103.2 (σ = 0.1) | a = b = c = 103.2 (σ = 0.2) | a = b = c = 103.3 (σ = 0.1) | a = b = c = 103.4 (σ = 0.1) | a = b = c = 103.4 (σ = 0.2) |
| Measured reflections | 155448 | 53966 | 30027 | 44688 | 44179 |
| Average mosaicity (°) | 0.16 (σ = 0.05) | 0.14 (σ = 0.05) | 0.15 (σ = 0.03) | 0.12 (σ = 0.03) | 0.17 (σ = 0.05) |
| Multiplicity† | 5.9 (4.8) | 4.1 (2.2) | 5.9 (5.4) | 7.0 (2.2) | 4.8 (3.2) |
| 〈I〉/〈σ(I)〉† | 7.6 (1.9) | 5.9 (2.0) | 6.5 (3.5) | 6.9 (2.3) | 5.7 (2.1) |
| Completeness† (%) | 99.6 (99.4) | 97.0 (82.8) | 99.4 (99.0) | 98.4 (88.5) | 97.9 (94.6) |
| R p.i.m. † | 0.111 (0.466) | 0.142 (0.361) | 0.139 (0.268) | 0.119 (0.367) | 0.143 (0.372) |
| CC1/2 | (0.519) | (0.676) | (0.785) | (0.678) | (0.663) |
| Phasing | |||||
| Resolution range (Å) | 19–2.70 | ||||
| No. of sites | 8 | 10 | 9 | 9 | |
| Phasing power, isomorphous (acentric/centric) | |||||
| Overall | 1.13/0.90 | 2.10/1.42 | 1.91/1.24 | 0.76/0.55 | |
| 18.84–9.86 Å shell | 2.19/0.86 | 4.15/1.83 | 3.41/1.21 | 0.82/0.52 | |
| 2.78–2.70 Å shell | 0.63/0.52 | 1.29/1.09 | 1.54/1.31 | 0.59/0.41 | |
| Phasing power, anomalous | |||||
| Overall | 0.27 | 0.48 | 0.72 | 0.10 | |
| 18.84–9.86 Å shell | 1.03 | 1.94 | 2.28 | 0.23 | |
| 2.78–2.70 Å shell | 0.15 | 0.36 | 0.53 | 0.07 | |
| FOM (acentric/centric) | |||||
| Overall | 0.66/0.72 | ||||
| 18.84–9.86 Å shell | 0.92/0.84 | ||||
| 2.78–2.70 Å shell | 0.52/0.66 | ||||
| Autobuilding | |||||
| Resolution range (Å) | 72–2.70 | ||||
| Residues built/sequenced (%) | 96.8/92.6 | ||||
| R/R free | 0.240/0.348 | ||||
†
Values in parentheses are for the outer resolution shell.