Table 2.
Statistics of post-refinement and atomic model refinement for myoglobin
| No. images | 100 | 757 | ||||
| Resolutiona (Å) | 20.0–1.35 (1.40–1.35) | 20.0–1.35 (1.40–1.35) | ||||
| Completenessa (%) | 80.0 (22.2) | 97.7 (79.8) | ||||
| Average no. observations per unique hkla | 4.0 (1.2) | 25.7 (2.0) | ||||
| Averaged-merged | Mean-scaled partiality corrected | Post-refined | Averaged merged | Mean-scaled partiality corrected | Post-refined | |
| Post-refinement parametersb | ||||||
| Linear scale factor G0 | 1.00 (0.00) | 2.79 (5.02) | 1.00 (1.04) | 1.00 (0.00) | 2.19 (3.83) | 0.89 (1.07) |
| B | 0.0 (0.0) | 0.0 (0.0) | 3.2 (7.8) | 0.0 (0.0) | 0.0 (0.0) | 6.2 (8.3) |
| γ0 (Å−1) | NA | 0.00135 (0.00028) | 0.00128 (0.00022) | NA | 0.00147 (0.00042) | 0.00132 (0.00034) |
| γy (Å−1) | NA | 0.00 (0.00) | 0.00007 (0.00080) | NA | 0.00 (0.00) | 0.00007 (0.00009) |
| γx (Å−1) | NA | 0.00 (0.00) | 0.00010 (0.00011) | NA | 0.00 (0.00) | 0.00008 (0.00010) |
| γe (Å−1) | NA | 0.00200 (0.00) | 0.00344 (0.00266) | NA | 0.00200 (0.00) | 0.00423 (0.00323) |
| Unit cell | ||||||
| a (Å): | 90.4 (0.4) | 90.4 (0.4) | 90.5 (0.4) | 90.4 (0.4) | 90.4 (0.4) | 90.5 (0.3) |
| c (Å) | 45.3 (0.4) | 45.3 (0.4) | 45.3 (0.3) | 45.3 (0.3) | 45.3 (0.3) | 45.3 (0.3) |
| Average Tpr Start/End | NA | NA | 19.39 (7.68)/7.17 (3.38) | NA | NA | 19.83 (7.54)/6.02 (2.59) |
| Average Txy (mm2) Start/End | NA | NA | 169.74 (132.56)/132.02 (104.08) | NA | NA | 170.66 (144.52)/133.42 (109.58) |
| CC1/2 (%) | 81.3 | 79.6 | 86.5 | 91.8 | 95.7 | 98.2 |
| Molecular replacement scoresc | ||||||
| LLG | 2837. | 5043. | 5291. | 8264. | 8364. | 9320. |
| TFZ | 10.5 | 13.0 | 13.4 | 13.7 | 13.8 | 14.0 |
| Structure-refinement parameters | ||||||
| R (%) | 39.4 | 28.0 | 23.5 | 21.1 | 20.3 | 17.8 |
| Rfree (%) | 42.1 | 29.4 | 24.8 | 23.1 | 22.5 | 19.7 |
| Bond r.m.s.d. | 0.006 | 0.006 | 0.004 | 0.006 | 0.006 | 0.006 |
| Angle r.m.s.d. | 1.14 | 0.98 | 0.79 | 1.03 | 1.35 | 0.86 |
| Ramachandran statistics | ||||||
| Favored (%) | 98.0 | 98.0 | 98.0 | 98.0 | 98.0 | 98.0 |
| Outliers (%) | 0.0 | 0.0 | 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).