Table 1.
Summary of X‐ray Diffraction Data Collection and Refinement Statistics
| Wild type | N187L | |
|---|---|---|
| Data collection | ||
| Wavelength (Å) | 0.97920 | 0.97918 |
| Data range (Å) | 40.33–2.19 | 72.09–2.52 |
| Space group | I2 | C2 |
| Unit cell parameters | A = 95.46 Å; b = 44.32 Å; c = 97.96 Å; β = 96.77° | a = 127.97 Å; b = 44.71 Å; c = 94.90 Å; β = 130.57° |
| Average mosaicity (°) | 0.77 | 0.18 |
| Unique reflections | 17,947 (1589) | 13,749 (1362) |
| Avèrage multiplicity | 3.4 (3.3) | 3.7 (3.4) |
| Completeness (%) | 84.6 (87.0) | 97.1 (86.9) |
| CC1/2 | 0.997 (0.473) | 0.991 (0.761) |
| R meas a | 0.11 (0.76) | 0.26 (1.43) |
| I/σI | 7.7 (2.6) | 6.1 (1.1) |
| Refinement | ||
| Model | PDB ID: 5K7B | PDB ID: 5K9L |
| Monomer A | 87 residues | 89 residues |
| Monomer B | 91 residues | 90 residues |
| Monomer C | 86 residues | 89 residues |
| Monomer D | 88 residues | 89 residues |
| Water molecules | 139 | 60 |
| Data range (Å) | 40.15–2.30 | 72.09–2.52 |
| R work a (%) | 22.1 | 23.5 |
| R free b, c (%) | 23.6 | 27.8 |
| Average B‐values (Å2) | 43.5 | 47.6 |
| Macromolecules | 43.7 | 47.8 |
| Water | 37.7 | 37.6 |
| RMSDs from target values | ||
| Bond lengths (Å) | 0.022 | 0.018 |
| Bond Angles (°) | 1.55 | 1.38 |
| Ramachandran favored (%) | 98.5 | 96.8 |
| Ramachandran outliers (%) | 0 | 0 |
Values in parentheses pertain to the outermost shell of data.
a
R meas = ∑hkl(n/n − 1)1/2∑h , i|Ihkl , i − ⟨Ihkkl⟩|/∑hkl∑h , iIhkl , i.
b
R factor = ∑h|F obs − |F calc|/∑h|F obs|.
c
Test set for R free consisted of 5% of data.