Table 1.
Data collection | Lysozyme | Glucose isomerase |
---|---|---|
Diffraction source | 11C beamline, PLS-II | 11C beamline, PLS-II |
Wavelength (Å) | 0.9794 | 0.9794 |
Temperature (K) | 298.5 | 298.5 |
Detector | Pilatus 6 M | Pilatus 6 M |
Collected images | 80,000 | 80,000 |
Hit images | 21,922 | 27,380 |
Indexed images | 20,234 | 7795 |
Indexed pattern | 23,090 | 7976 |
Space group | P43212 | I222 |
a, b, c (Å) | 79.45, 79.45, 38.47 | 94.33, 99.92, 103.31 |
α, β, γ (°) | 90, 90, 90 | 90, 90, 90 |
Resolution range (Å) | 80.00–1.55 (1.60–1.55) | 72.46–1.60 (1.66–1.60) |
No. of unique reflections | 18,428 (1809) | 64,497 (6368) |
Completeness (%) | 100.0 (100.0) | 100.0 (100.0) |
Redundancy | 1257.8 (667.4) | 250.9 (167.6) |
SNR | 10.63 (1.87) | 4.79 (1.52) |
CC | 0.9941 (0.6243) | 0.9656 (0.5348) |
CC* | 0.9985 (0.8767) | 0.9912 (0.8348) |
Rsplit | 6.65 (58.61) | 16.70 (70.82) |
Wilson B factor (Å2) | 27.02 | 22.61 |
Refinement | ||
Resolution range (Å) | 56.14–1.55 (1.60–1.55) | 71.80–1.80 (1.66–1.60) |
Rwork | 0.1678 (0.2705) | 0.1681 (0.2870) |
Rfree | 0.1874 (0.3274) | 0.1862 (0.2930) |
R.m.s. deviations | ||
Bonds (Å) | 0.013 | 0.007 |
Angles (°) | 1.519 | 0.914 |
Average B factors (Å2) | ||
Protein | 28.80 | 21.78 |
Ligand | 33.87 | 11.72 |
Water | 38.04 | 33.89 |
Ramachandran plot | ||
Most favoured (%) | 98.43 | 96.34 |
Allowed (%) | 1.57 | 3.40 |
Outliers (%) | 0.00 | 0.26 |
Values for the outer shell are given in parentheses.
Rsplit = .
Rfree was calculated as Rwork using a randomly selected subset (10%) of unique reflections not used for structure refinement.