6N9J
X-ray structure of a secreted C11 cysteine protease from Bacteroides thetaiotaomicron in complex with an irreversible peptide inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL12-2 |
| Synchrotron site | SSRL |
| Beamline | BL12-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-12-14 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9786 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 61.961, 98.964, 68.334 |
| Unit cell angles | 90.00, 89.90, 90.00 |
Refinement procedure
| Resolution | 49.482 - 2.170 |
| R-factor | 0.1835 |
| Rwork | 0.181 |
| R-free | 0.23090 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4yec |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.990 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.482 | 2.240 |
| High resolution limit [Å] | 2.170 | 2.170 |
| Rmerge | 0.119 | 0.238 |
| Rmeas | 0.094 | 0.300 |
| Rpim | 0.073 | 0.179 |
| Number of reflections | 40736 | 3313 |
| <I/σ(I)> | 9.4 | |
| Completeness [%] | 93.3 | 76 |
| Redundancy | 2.9 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 100 mM HEPES, pH 7.0, 1M LiCl, 26% PEG 6000 |
