Table 4. Crystallographic statistics: Y288 and double mutants.
| Data collection | |||
| Structure | Y288F | H227L/Y288F | H227A/Y288F |
| Beamline | Diamond 102 | Diamond 103 | Diamond 103 |
| Wavelength (Å) | 0.979 | 0.979 | 0.979 |
| Space group | P3221 | P1 | P1 |
| Cell parameters (Å) | a = 65.52 | a = 56.72 | a = 56.90 |
| b = 65.52 | b = 62.36 | b = 62.61 | |
| c = 145.65 | c = 67.71 | c = 67.79 | |
| Resolution range (Å) | 56.74–1.47 | 60.77–1.80 | 65.80–1.81 |
| Observations | 606243 | 271678 | 262644 |
| Unique Reflections | 62546 | 78620 | 77003 |
| Monomers in AU | 1 | 3 | 3 |
| Completeness %a | 100.0 (100.0) | 96.2 (96.4) | 99.6 (96.2) |
| I/I (σ)a | 21.7 (1.8) | 7.4 (1.2) | 8.8 (1.6) |
| CC (1/2)a,b | 1.000 (0.635) | 0.995 (0.459) | 0.996 (0.599) |
| Average Multiplicitya | 9.7 (8.9) | 3.5 (3.4) | 3.4 (3.3) |
| Rmerge (%)a,b,c | 4.5 (119.1) | 7.6 (81.4) | 6.6 (67.5) |
| Refinement statistics | |||
| % Rfree reflections | 5 | 5 | 5 |
| %Rcryst (%) | 12.8 | 19.4 | 20.0 |
| Free R factor (%) | 16.2 | 23.9 | 23.9 |
| Bond distances (Å)d | 0.030 (0.019) | 0.018 (0.019) | 0.019 (0.019) |
| Bond angles (°)d | 2.456 (1.994) | 1.864 (1.983) | 1.961 (1.981) |
| Chiral centers (Å3)d | 0.213 (0.200) | 0.117 (0.200) | 0.123 (0.200) |
| Planar groups (Å)d | 0.006 (0.020) | 0.008 (0.021) | 0.009 (0.021) |
| Average B value (Å2) | 27.6 | 36.0 | 35.9 |
| Main chain (Å2) | 23.5 | 34.1 | 34.7 |
| Side chain B (Å2) | 30.0 | 38.1 | 37.4 |
| No. of waters | 186 | 121 | 109 |
| Ramachandran Plot | |||
| Preferred regions % | 96.4 | 97.1 | 96.4 |
| Allowed regions % | 3.6 | 2.8 | 2.9 |
| Outliers% | 0 | 0.1 | 0.7 |
| PDB code | 5LWH | 5MBT | 5MBU |
avalues in parentheses correspond to the highest resolution shell.
bCC (1/2) is defined as the Pearson correlation coefficient for two half datasets.
cRmerge is defined as 
where I is the intensity of the reflection.
dR.m.s. deviations from ideal geometry (target values are given in parentheses).