5CJN
Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 3-(3-oxo-3,4-dihydroquinoxalin-2-yl)acrylate
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 | 2011-06-10 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.987 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 78.807, 78.807, 223.823 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.650 - 2.190 |
R-factor | 0.173 |
Rwork | 0.171 |
R-free | 0.22800 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1n8i |
RMSD bond length | 0.007 |
RMSD bond angle | 1.069 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | MOLREP (CCP4) |
Refinement software | PHENIX (1.8.2_1309) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 44.650 | 2.300 |
High resolution limit [Å] | 2.186 | 2.190 |
Number of reflections | 36759 | |
<I/σ(I)> | 26.24 | 9.76 |
Completeness [%] | 97.7 | 96.8 |
Redundancy | 7 | 8.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 300 | PEG 3350, magnesium chloride, tris |