5CBJ
Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 3-(phenylthio)acrylic acid
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 | 2012-02-23 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.987 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 79.033, 79.033, 225.862 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.873 - 1.957 |
R-factor | 0.2113 |
Rwork | 0.208 |
R-free | 0.27190 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1n8i |
RMSD bond length | 0.007 |
RMSD bond angle | 1.094 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | PHENIX (1.8.2_1309) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 44.870 | 2.050 |
High resolution limit [Å] | 1.960 | 1.960 |
Number of reflections | 46989 | |
<I/σ(I)> | 15.81 | |
Completeness [%] | 88.9 | 91.7 |
Redundancy | 5.4 | 3.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 300 | PEG 3350, magnesium chloride, tris |