Table 2. X-ray Data Collection and Refinement Statistics.
| SmCB1–inhibitor complexa | SmCB1·WRR-286 | SmCB1·WRR-391 |
|---|---|---|
| Data Collection Statistics | ||
| wavelength (Å) | 0.918 | 1.542 |
| temperature (K) | 100 | 100 |
| space group | P21 | P31 |
| a, b, c (Å) | 65.48, 78.07, 77.66 | 82.39, 82.39, 99.39 |
| α, β, γ (deg) | 90.00, 91.24, 90.00 | 90, 90, 120 |
| resolution (Å) | 39.04–1.55 (1.64–1.55) | 38.06–1.91 (1.95–1.91) |
| number of unique reflections | 112 101 (17 919) | 52 771 (2149) |
| redundancy | 3.3 (3.3) | 2.8 (1.4) |
| completeness (%) | 98.9 (98.1) | 89.5 (48.7) |
| Rmergeb (%) | 6.1 (70.7) | 7.8 (79.9) |
| average I/σ (I) | 11.81 (1.76) | 9.72 (0.68) |
| CC1/2c (%) | 99.8 (69.0) | 99.6 (40.0) |
| Wilson B (Å2) | 26.83 | 31.10 |
| Refinement Statistics | ||
| resolution range (Å) | 39.04–1.55 (1.59–1.55) | 38.06–1.91 (1.96–1.91) |
| number of reflections in working set | 110 979 (8008) | 51 402 (2072) |
| number of reflections in test set | 1121 (80) | 1367 (60) |
| R valued (%) | 16.2 (32.3) | 16.7 (28.2) |
| Rfree valuee (%) | 20.3 (33.5) | 18.6 (29.8) |
| number of molecules in AUf | 3 | 3 |
| number of atoms in AUf protein/inhibitor/solvent | 6120/132/896 | 6007/138/447 |
| average ADPg for protein/inhibitor/solvent (Å2) | 26.7/19.9/33.3 | 29.7/22.8/30.9 |
| RMSD bond length (Å) | 0.015 | 0.010 |
| RMSD bond angle (deg) | 1.604 | 1.409 |
| Ramachandran plot statisticsh | ||
| favored regions (%) | 96.3 | 93.4 |
| allowed regions (%) | 3.7 | 6.6 |
| PDB code | 5OGR | 5OGQ |
a
Numbers in parentheses refer to the highest-resolution shell.
b
Rmerge = 100ΣhklΣi|Ii(hkl) – ⟨I(hkl)⟩|/ΣhklΣiIi(hkl), where Ii(hkl) is an individual intensity of the ith observation of reflection hkl and ⟨I(hkl)⟩ is the average intensity of reflection hkl with summation over all data.
c
CC1/2 is the percentage of correlation between intensities from random half-datasets.47
d
R value = ||Fo| – |Fc||/|Fo|, where Fo and Fc are the observed and calculated structure factors, respectively.
e
Rfree is equivalent to the R value but is calculated for up to 5% of the reflections chosen at random and omitted from the refinement process.48
f
AU, asymmetric unit.
g
ADP, atomic displacement parameter, formally B-factor.
h
As determined by Molprobity.49