Table 3.
Statistics of post-refinement and atomic model refinement for hydrogenase
| No. images | 100 | 177 | ||
| Resolutiona (Å) | 45.0–1.60 (1.66–1.60) | 45.0–1.60 (1.66–1.60) | ||
| Completenessa (%) | 83.0 (47.7) | 91.2 (63.5) | ||
| Average no. observations per unique hkla | 4.4 (1.7) | 7.13 (2.3) | ||
| Averaged-merged | Post-refined | Averaged-merged | Post-refined | |
| Post-refinement parametersb | ||||
| Linear scale factor G0 | 1.00 (0.00) | 0.56 (1.27) | 1.00 (0.00) | 0.53 (1.22) |
| B | 0.0 (0.0) | 10.0 (7.0) | 0.0 (0.0) | 10.5 (6.9) |
| γ0 (Å−1) | NA | 0.00132 (0.00042) | NA | 0.00126 (0.00041) |
| γy (Å−1) | NA | 0.00002 (0.00004) | NA | 0.00002 (0.00004) |
| γx (Å−1) | NA | 0.00008 (0.00009) | NA | 0.00008 (0.00011) |
| γe (Å−1) | NA | 0.00269 (0.00138) | NA | 0.00288 (0.00160) |
| Unit cell | ||||
| a (Å): | 110.1 (0.4) | 110.4 (0.3) | 110.1 (0.4) | 110.3 (0.4) |
| c (Å) | 103.1 (0.4) | 103.1 (0.2) | 103.0 (0.4) | 103.0 (0.2) |
| Average Tpr Start/End | NA | 28.20 (10.86)/5.92 (2.35) | NA | 26.47 (12.70)/5.22 (2.72) |
| Average Txy (mm2) Start/End | NA | 623.36 (314.57)/381.23 (198.44) | NA | 564.30 (267.45)/ 372.28 (202.28) |
| CC1/2 (%) | 62.0 | 77.3 | 71.7 | 84.8 |
| Molecular replacement scoresc | ||||
| LLG | 53,352. | 9612. | 7229. | 11774. |
| TFZ | 69.2 | 75.9 | 75.0 | 79.0 |
| Structure-refinement parameters | ||||
| R (%) | 33.4 | 25.3 | 29.1 | 22.0 |
| Rfree (%) | 36.7 | 28.9 | 31.3 | 25.0 |
| Bond r.m.s.d. | 0.006 | 0.007 | 0.007 | 0.007 |
| Angle r.m.s.d. | 1.43 | 1.50 | 1.68 | 1.97 |
| Ramachandran statistics | ||||
| Favored (%) | 96.3 | 97.0 | 97.0 | 96.7 |
| Outliers (%) | 0.0 | 0.0 | 0.0 | 0.0 |
a
Values in parentheses correspond to highest resolution shell.
b
Post-refined parameters are shown as the mean value, with the standard deviation in parentheses.
c
Molecular replacement scores reported by Phaser (McCoy et al., 2007): log-likelihood gain (LLG) and translation function (TFZ).