Table 2. Statistics of HP67 and H41Y X-ray structure determination.
Values in parentheses are for the outer shell.
| HP67 | H41Y | |
|---|---|---|
| X-ray source | R-AXIS IV | R-AXIS IV |
| Space group | P61 | P61 |
| Unit-cell parameters (, ) | a = b = 64.278, c = 68.422, = = 90, = 120 | a = b = 65.408, c = 67.291, = = 90, = 120 |
| Resolution limit () | 1.70 | 1.55 |
| No. of reflections (total/unique) | 156325/17717 (15492/1761) | 206751/23793 (20027/2374) |
| Redundancy | 8.8 (8.8) | 8.7 (8.4) |
| R merge † (%) | 3.8 (28.9) | 4.7 (31.4) |
| Completeness (%) | 99.7 (100) | 99.8 (100) |
| I/(I) | 59.0 (8.5) | 47.2 (7.1) |
| Parameters for molecular replacement | ||
| Correlation coefficient | 0.349 | 0.352 |
| R factor (%) | 24.9 | 23.7 |
| Statistics of model refinement | ||
| Non-H atoms | ||
| Protein atoms | 1051 | 1078 |
| Waters | 111 | 175 |
| R cryst ‡ (%) | 21.5 | 20.2 |
| R free § (%) | 24.0 | 22.9 |
| R.m.s. deviations | ||
| Bond lengths () | 0.008 | 0.008 |
| Bond angles () | 1.25 | 1.30 |
| Averaged B values (2) | ||
| Main chain | 27.12 | 20.88 |
| Side chain | 29.43 | 23.47 |
| Waters | 34.37 | 29.79 |
| Ramachandran plot (%) | ||
| Most favored | 96.5 | 96.6 |
| Additionally allowed | 3.5 | 3.4 |
| Disallowed | 0 | 0 |
†
R
merge = 
for the intensity (I) of i observations of reflection hkl.
‡
R
cryst = 
, where F
obs and F
calcare the observed and calculated structure-factor amplitudes, respectively.
§
R free was calculated as R cryst but with 8% of amplitudes chosen randomly and omitted from the start of refinement.