Table 2 Statistics of data collection and processing and structure refinement parameters for MvBOx and its variants. Values in parentheses are for the highest resolution shell.
Structure | Wild type + ferricyanide | W396A mutant + ferricyanide | W396F mutant |
|---|---|---|---|
PDB ID | 6I3J | 6I3K | 6I3L |
Data collection | |||
X-ray source | BESSY II, BL14.1 | BESSY II, BL14.1 | MetalJet D2 |
Wavelength (Å) | 0.91841 | 0.91841 | 1.3418 |
Detector | MAR mosaic CCD | Pilatus 6 M | Photon II |
Detector distance (mm) | 313.5 | 266.7 | 75 |
No. of oscillation images | 217 | 1000 | 400 |
Exposure time per image (s) | 2 | 0.2 | 90 |
Oscillation width (°) | 0.5 | 0.1 | 0.3 |
Space group | F222 | F222 | F222 |
Unit-cell parameters a, b, c (Å) | 134.4, 203.9, 226.7 | 136.9, 201.8, 217.9 | 136.3, 200.7, 217.1 |
Resolution range (Å) | 47.30–2.59 (2.67–2.59) | 47.93–1.60 (1.63–1.60) | 45.54–2.10 (2.14–2.10) |
No. of observations | 313528 (21715) | 739043 (37457) | 400760 (13579) |
No. of unique reflections | 48305 (4411) | 195423 (9686) | 83782 (3866) |
Data completeness (%) | 100.0 (99.9) | 99.6 (99.8) | 97.3 (82.4) |
Redundancy | 6.5 (4.9) | 3.8 (3.9) | 4.8 (3.5) |
Mosaicity (°) | 0.22 | 0.07 | 0.13 |
Average I/σ(I) | 13.5 (2.0) | 9.2 (1.5) | 7.3 (2.1) |
Solvent content (%) | 62.2 | 61.0 | 60.4 |
R merge | 0.144 (0.858) | 0.074 (0.635) | 0.188 (0.649) |
R meas | 0.157 (0.963) | 0.086 (0.738) | 0.212 (0.759) |
CC(1/2) | 0.994 (0.608) | 0.998 (0.700) | 0.990 (0.697) |
Wilson B factor (Å2) | 30.7 | 10.9 | 16.7 |
Refinement | |||
R work | 0.160 | 0.131 | 0.159 |
R free | 0.226 | 0.154 | 0.196 |
Average B factor (Å2) | 36.1 | 15.5 | 19.8 |
R.m.s.d. bonds from ideal (Å) | 0.009 | 0.011 | 0.009 |
R.m.s.d. angles from ideal (°) | 1.350 | 1.670 | 1.539 |
Ramachandran favoured (%) | 94.45 | 95.77 | 95.30 |
Ramachandran outliers (%) | 0 | 0 | 0 |
