3S9Z
Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 4-(2-bromophenyl)-2,4-dioxobutanoic acid inhibitor
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] | 120 |
Detector technology | CCD |
Collection date | 2009-06-19 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.97933 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 79.452, 79.452, 226.263 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.050 - 1.793 |
R-factor | 0.1776 |
Rwork | 0.175 |
R-free | 0.21920 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1n8i |
RMSD bond length | 0.007 |
RMSD bond angle | 1.024 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | REFMAC |
Refinement software | PHENIX (1.6.4_486) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.050 | 1.660 |
High resolution limit [Å] | 1.630 | 1.630 |
Rmerge | 0.192 | 0.951 |
Number of reflections | 72929 | |
<I/σ(I)> | 13.8 | 3.2 |
Completeness [%] | 99.7 | 79 |
Redundancy | 8.9 | 1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 290 | 20% PEG 3350, 0.1 M magnesium chloride, 0.1 M TRIS-HCl , pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 290K |