4KTL
Crystal structure of Mycobacterium tuberculosis CYP121 in complex with 4,4'-(3-((4-hydroxyphenyl)amino)-1H-pyrazole-4,5-diyl)diphenol
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 | 77.789, 77.789, 264.241 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 38.890 - 1.950 |
R-factor | 0.145 |
Rwork | 0.143 |
R-free | 0.18900 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1n40 |
RMSD bond length | 0.022 |
RMSD bond angle | 2.110 |
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] | 53.510 | 2.060 |
High resolution limit [Å] | 1.950 | 1.950 |
Number of reflections | 34683 | |
<I/σ(I)> | 15.1 | 7.5 |
Completeness [%] | 97.5 | 88.4 |
Redundancy | 4 | 2.4 |
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 |