X-ray source | LS-CAT ID-D | LS-CAT ID-G |
Wavelength (Å) | 1.1272 | 1.0793 |
Dmin(Å) | 19.99-2.4 (2.44-2.4) | 29.9-2.32 (2.36-2.32) |
Space group | C2221 | P 212121 |
Cell constants | a=61.2, b=240.9, c=212.0 | a=66. 8, b=122.1, c=152.9 |
Unique reflections | 30794 | 54845 |
Rsym (%) | 10.6 (39.0) | 10.9 (94.9) |
Completeness (%) | 49.9 (1.0) | 36.9 (0.8) |
I/σI | 61.7/4.0 (7.0/3.0) | 49.7/1.8 (5.4/2.0) |
Redundancy | 5.0 (2.8) | 9.1 (9.2) |
Refinement resolution (Å) | 20.0-2.4 (2.47-2.4) | 29.9-2.32 (2.38-2.32) |
Total reflections used | 29,079 | 51,966 |
RMSD bond lengths (Å) | 0.004 | 0.009 |
RMSD bond angles (°) | 0.875 | 1.4 |
Est. coordinate error (Å) | 0.409 | 0.30 |
Ramachandran plot | | |
Most favored, outliers (%) | 94.1, 0.1 | 96.7, 0.1 |
Rwork | 19.5 (38.3) | 18.8 (24.5) |
Rfree | 24.6 (81.1) | 22.9 (28.8) |
Protein atoms | 8235 | 7894 |
Water molecules | 147 | 309 |
Inhibitor atoms | 25 | 48 |
Average B-factor (Å2): | 55.3 | 23.4 |
Protein | 55.9 | 19.4 |
Inhibitor | 50 | 20.8 |
MolProbity score | 1.28 (100th percentile) | 1.37 (100th percentile) |
MolProbity Ramachandran outlier | 1 | 1 |
MolProbity Cβ deviations | 0 | 0 |
MolProbity bad backbone bonds | 0 | 0 |
MolProbity bad backbone angles | 0 | 0 |
PDB ID | 4MK0 | 4L9I |