5CC3
Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 6-bromo-1H-indole-2-carboxylic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-B |
Synchrotron site | APS |
Beamline | 23-ID-B |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-06-10 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.987 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 78.236, 78.236, 224.145 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.460 - 2.204 |
R-factor | 0.1809 |
Rwork | 0.177 |
R-free | 0.24860 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1n8i |
RMSD bond length | 0.008 |
RMSD bond angle | 1.136 |
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] | 44.460 | 2.300 |
High resolution limit [Å] | 2.200 | 2.200 |
Number of reflections | 31603 | |
<I/σ(I)> | 20.28 | |
Completeness [%] | 87.1 | 72.5 |
Redundancy | 6.3 | 2.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 300 | PEG 3350, magnesium chloride, tris |