7QBN
Structure of cathepsin K in complex with the azadipeptide nitrile inhibitor Gu1303
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-02-28 |
Detector | DECTRIS PILATUS 300K |
Wavelength(s) | 1.5419 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 75.009, 76.200, 32.870 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.500 - 1.550 |
R-factor | 0.1439 |
Rwork | 0.143 |
R-free | 0.16650 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7nxm |
RMSD bond length | 0.012 |
RMSD bond angle | 1.647 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 37.500 | 37.500 | 1.640 |
High resolution limit [Å] | 1.550 | 4.610 | 1.550 |
Rmerge | 0.085 | 0.038 | 0.387 |
Rmeas | 0.092 | 0.041 | 0.431 |
Total number of observations | 153974 | ||
Number of reflections | 23646 | 1177 | 1843 |
<I/σ(I)> | 19.43 | 42.55 | 4.39 |
Completeness [%] | 83.4 | 98.4 | 41 |
Redundancy | 6.512 | 6.449 | 4.666 |
CC(1/2) | 0.998 | 0.999 | 0.891 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 290 | 12.5% PEG 1000, 12.5% PEG 3350, 12.5% MPD, 0.03 M sodium nitrate, 0.03 M disodium hydrogen phosphate, 0.03 M ammonium sulfate, 0.1 M MES/imidazole pH 6.5 |