Table 4.
Statistics of post-refinement and atomic model refinement for thermolysin
| No. images | 2000 | 12,692 | ||
| Resolutiona (Å) | 50.0–2.10 (2.18–2.10) | 50.0–2.10 (2.18–2.10) | ||
| Completenessa (%) | 81.3 (24.3) | 96.5 (74.8) | ||
| Average no. observations per unique hkla | 32.8 (1.2) | 176.6 (2.4) | ||
| Averaged-merged | Post-refined | Averaged-merged | Post-refined | |
| Post-refinement parametersb | ||||
| Linear scale factor G0 | 1.00 (0.00) | 1.65 (1.66) | 1.00 (0.00) | 2.26 (75.12) |
| B | 0.0 (0.0) | 23.0 (33.8) | 0.0 (0.0) | 30.1 (59.8) |
| γ0 (Å−1) | NA | 0.00052 (0.00040) | NA | 0.00051 (0.00039) |
| γy (Å−1) | NA | 0.00001 (0.00003) | NA | 0.00001 (0.00003) |
| γx (Å−1) | NA | 0.00002 (0.00004) | NA | 0.00002 (0.00004) |
| γe (Å−1) | NA | 0.00110 (0.00129) | NA | 0.00103 (0.00128) |
| Unit cell | ||||
| a (Å): | 92.9 (0.3) | 92.9 (0.2) | 92.9 (0.3) | 92.9 (0.3) |
| c (Å) | 130.5 (0.5) | 130.4 (0.4) | 130.5 (0.5) | 130.4 (0.4) |
| Average Tpr Start/End | NA | 1.15 (0.49)/0.55 (0.23) | NA | 1.15 (0.52)/0.28 (0.13) |
| Average Txy (mm2) Start/End | NA | 168.13 (117.29)/167.72 (106.14) | NA | 169.01 (122.20)/170.00 (122.57) |
| CC1/2 (%) | 77.7 | 93.5 | 94.3 | 98.8 |
| Molecular replacement scoresc | ||||
| LLG | 3590. | 4491. | 5477. | 6022. |
| TFZ | 8.9 | 9.7 | 24.1 | 24.6 |
| Structure-refinement parameters | ||||
| R (%) | 25.2 | 19.5 | 20.7 | 18.4 |
| Rfree (%) | 29.1 | 24.0 | 23.9 | 21.1 |
| Bond r.m.s.d. | 0.004 | 0.002 | 0.002 | 0.002 |
| Angle r.m.s.d. | 0.75 | 0.58 | 0.59 | 0.62 |
| Ramachandran statistics | ||||
| Favored (%) | 95.9 | 94.6 | 95.2 | 94.9 |
| Outliers (%) | 0.0 | 0.0 | 0.0 | 0.0 |
| Zinc peak height | ||||
| Zn(1) (σ) | 14.0 | 16.0 | 14.3 | 20.9 |
| Zn(2) (σ) | 3.6 | 5.1 | 7.7 | 7.1 |
| Average peak height for calcium ions (σ) | 9.7 | 11.3 | 14.2 | 16.1 |
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).