Table 1.
Summary of crystallographic results
| Data collection
|
Phasing statistics, 3.0 Å
|
||||||||
|---|---|---|---|---|---|---|---|---|---|
| Data set | λ, Å | Res., Å | Rsym, %*† | Reflections, observed/unique | Completeness, %† | Phasing power, iso/ano | Rcullis | Rkraut | Figure of merit |
| Nat1 | 1.7396 | 2.7 | 8.1 (23.2) | 29279/5002 | 95.3 (97.0) | —/2.33 | – | 0.014 | 0.411 |
| Nat2 | 1.7379 | 2.9 | 6.7 (23.5) | 18123/4098 | 95.7 (97.9) | —/1.08 | – | 0.068 | 0.254 |
| Nat3 | 1.6984 | 2.8 | 8.0 (25.4) | 25616/4504 | 95.2 (98.5) | 1.02/1.64 | – | 0.047 | 0.351 |
| Nat4 | 1.4938 | 2.4 | 7.6 (22.1) | 31111/7104 | 97.0 (98.0) | 1.38/— | 0.664 | 0.073 | 0.265 |
| Pt | 1.4938 | 2.9 | 8.8 (18.4) | 18929/3605 | 84.4 (87.4) | 0.99/— | 0.711 | 0.095 | 0.222 |
| CN | 1.6984 | 2.7 | 4.9 (21.5) | 19321/4402 | 83.7 (87.5) | ||||
| Total | 0.656 | ||||||||
| Refinement
|
||||
|---|---|---|---|---|
| Data set | met-BjFixLH | cyanomet-BjFixLH | ||
| Resolution range, Å | 20.0–2.4 | 20.0–2.7 | ||
| Total number of non-hydrogen atoms | 1063 | 1026 | ||
| Number of water molecules | 82 | 51 | ||
| Rcrystal‡ (Rfree)§ (%) | 19.9 (24.8) | 18.9 (26.1) | ||
| RMS bond length deviation | 0.014 Å | 0.012 Å | ||
| RMS bond angle deviation | 1.675° | 1.683° | ||
*
Rsym (I) = ΣhΣi|Ii − I|/ΣhΣiI, where I is the mean intensity of the i observations of reflection h.
†
Numbers in parentheses represent the statistics for the shell comprising the outer 10% (theoretical) of the data.
‡
Rcrystal = 100 × Σ|Fobs − Fcalc|/Σ|Fobs|, where Fobs and Fcalc are the observed and calculated structure factors, respectively.
§
Rfree is the same as Rcrystal, calculated using 8% of the data excluded from refinement.