TABLE 2.
Data collection and refinement statistics
r.m.s., root mean square; CC, correlation coefficient.
| Apo-Hbp2N2 | Se-Hbp2N2 |
Holo-Hbp2N2 | |||
|---|---|---|---|---|---|
| Peak | High remote | Low remote | |||
| Data collection | |||||
| Space group | I23 | I23 | I23 | I23 | P21 |
| Cell dimensions | |||||
| a, b, c (Å) | 89.3, 89.3, 89.3 | 88.7, 88.7, 88.7 | 88.7, 88.7, 88.7 | 88.8, 88.8, 88.8 | 32.7, 67.7, 58.51 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 91.6, 90 |
| Resolution (Å) | 2.7 (2.85-2.70)a | 2.7 (2.76-2.70) | 2.75 (2.82-2.75) | 2.65 (2.74-2.65) | 1.8 (1.85-1.80) |
| Wavelength (Å) | 0.9795 | 0.9792 | 0.9686 | 1.5418 | 0.9792 |
| Rmerge | 0.052 (0.471) | 0.057 (0.723) | 0.055 (0.524) | 0.080 (0.709) | 0.046 (0.423) |
| Rr.i.m. | 0.053 (0.482) | 0.076 (0.876) | 0.068 (0.651) | 0.086 (0.791) | 0.055 (0.511) |
| Rp.i.m. | 0.012 (0.101) | 0.012 (0.141) | 0.011 (0.137) | 0.027 (0.251) | 0.030 (0.283) |
| I/σI | 35.3 (6.3) | 32.2 (3.3) | 33.6 (3.9) | 30.6 (3.7) | 14.1 (2.8) |
| CC1/2 (%) | 99.9 (98.4) | 99.9 (85.4) | 100.0 (91.7) | 100.0 (84.2) | 99.8 (84.7) |
| Completeness (%) | 100.0 (100.0) | 99.9 (99.4) | 100.0 (100.0) | 99.2 (100.0) | 96.7 (95.4) |
| Redundancy | 21.4 (22.8) | 20.2 (17.7) | 19.7 (11.1) | 10.1 (10.1) | 3.2 (3.1) |
| Refinement | |||||
| Resolution (Å) | 2.7 (3.02-2.70) | 1.8 (1.89-1.80) | |||
| No. reflections | 3,370 (929) | 22,884 (3,012) | |||
| Rwork | 0.254 (0.355) | 0.195 (0.227) | |||
| Rfree | 0.293 (0.414) | 0.225 (0.264) | |||
| CCwork | 0.909 (0.677) | 0.935 (0.807) | |||
| CCfree | 0.920 (0.429) | 0.882 (0.716) | |||
| CCa | 1.000 (0.996) | 1.00 (0.965) | |||
| No. atoms | |||||
| Protein | 947 | 1,865 | |||
| Sulfate | 1 | 0 | |||
| Hemin | 0 | 86 | |||
| Glycerol | 0 | 54 | |||
| Zinc | 0 | 4 | |||
| Water | 9 | 115 | |||
| B-factors (Å2) | |||||
| Protein | 125.4 | 41.0 | |||
| Sulfate | 216.5 | 0 | |||
| Hemin | 0 | 35.9 | |||
| Glycerol | 0 | 68.8 | |||
| Zinc | 0 | 60.4 | |||
| Water | 88.7 | 48.8 | |||
| Wilson B (Å2) | 109.4 | 33.3 | |||
| r.m.s deviations | |||||
| Bond lengths (Å) | 0.008 | 0.01 | |||
| Bond angles (°) | 1.0 | 1.1 | |||
| MolProbity | |||||
| Ramachandran outliers (%) | 0.0 | 0.0 | |||
| Ramachandran favored (%) | 94.12 | 97.86 | |||
| Bad backbone (%) | 0.15 | 0.14 | |||
| MolProbity score | 1.91 (99th percentile) | 1.01 (100th percentile) | |||
a Highest resolution shell is shown in parentheses.