4KTK
Crystal structure of Mycobacterium tuberculosis CYP121 in complex with 4-(3-amino-4-(4-hydroxyphenyl)-1H-pyrazol-5-yl)benzene-1,3-diol
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 | 77.770, 77.770, 263.600 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 38.470 - 1.400 |
| R-factor | 0.15674 |
| Rwork | 0.155 |
| R-free | 0.18337 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1n40 |
| RMSD bond length | 0.030 |
| RMSD bond angle | 2.603 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | REFMAC (5.7.0032) |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 38.880 | 1.480 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Number of reflections | 76131 | |
| <I/σ(I)> | 7.1 | 2.1 |
| Completeness [%] | 82.8 | 75.1 |
| Redundancy | 2.2 | 2.3 |
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 |
