5CCZ
Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 3-(4-fluorophenyl)-4-methyl-1H-pyrazol-5-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-D |
Synchrotron site | APS |
Beamline | 23-ID-D |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-02-21 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.97944 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 81.511, 81.511, 227.029 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 35.883 - 2.136 |
R-factor | 0.1959 |
Rwork | 0.193 |
R-free | 0.25030 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1n8i |
RMSD bond length | 0.008 |
RMSD bond angle | 1.121 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | MOLREP (CCP4 6.5) |
Refinement software | PHENIX (1.8.2_1309) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 35.880 | 2.250 |
High resolution limit [Å] | 2.140 | 2.140 |
Number of reflections | 42598 | |
<I/σ(I)> | 30.62 | |
Completeness [%] | 97.7 | 96.4 |
Redundancy | 15.9 | 11.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 300 | PEG 3350, magnesium chloride, tris |