5WP2
1.44 Angstrom crystal structure of CYP121 from Mycobacterium tuberculosis in complex with substrate and CN
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-2 |
| Synchrotron site | SSRL |
| Beamline | BL9-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-11-19 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 77.856, 77.856, 263.615 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 22.581 - 1.439 |
| R-factor | 0.1802 |
| Rwork | 0.179 |
| R-free | 0.19490 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1n40 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.906 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHENIX |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.490 |
| High resolution limit [Å] | 1.440 | 3.100 | 1.440 |
| Rmerge | 0.105 | 0.087 | 0.961 |
| Rmeas | 0.108 | 0.088 | 0.990 |
| Rpim | 0.022 | 0.016 | 0.230 |
| Total number of observations | 1690455 | ||
| Number of reflections | 86668 | ||
| <I/σ(I)> | 6.9 | ||
| Completeness [%] | 100.0 | 99.9 | 99.9 |
| Redundancy | 19.5 | 26.6 | 17.2 |
| CC(1/2) | 0.999 | 0.848 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 277 | 100 mM MES, pH 6, 2 M ammonium sulfate |
