4KTJ
Crystal structure of Mycobacterium tuberculosis CYP121 in complex with 4-(3-amino-1H-pyrazol-4-yl)phenol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-07-01 |
| Detector | CUSTOM-MADE |
| Wavelength(s) | 0.917310 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 78.030, 78.030, 265.161 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 33.620 - 1.350 |
| R-factor | 0.1665 |
| Rwork | 0.165 |
| R-free | 0.19464 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1n40 |
| RMSD bond length | 0.030 |
| RMSD bond angle | 2.651 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | REFMAC (5.7.003) |
| Refinement software | REFMAC (5.7.003) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 35.690 | 1.420 |
| High resolution limit [Å] | 1.350 | 1.350 |
| Number of reflections | 83209 | |
| <I/σ(I)> | 7.4 | 2.1 |
| Completeness [%] | 80.3 | 85.6 |
| Redundancy | 2.9 | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 277 | 2M Ammonium sulfate, 0.1M Sodium cacodylate-HCl, pH 6, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
