3SAZ
Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 4-(3-bromophenyl)-2,4-dioxobutanoic acid inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 19-ID |
Synchrotron site | APS |
Beamline | 19-ID |
Temperature [K] | 120 |
Detector technology | CCD |
Collection date | 2008-02-09 |
Detector | 2 x 2 mosaic CCD detector |
Wavelength(s) | 0.97933 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 78.216, 78.216, 223.578 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.570 - 2.040 |
R-factor | 0.1649 |
Rwork | 0.163 |
R-free | 0.20400 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1n8i |
RMSD bond length | 0.007 |
RMSD bond angle | 1.013 |
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] | 49.570 | 1.960 |
High resolution limit [Å] | 1.890 | 1.890 |
Rmerge | 0.099 | 0.841 |
Number of reflections | 56104 | |
<I/σ(I)> | 6.3 | 2.1 |
Completeness [%] | 99.8 | 40.5 |
Redundancy | 15.3 | 13.8 |
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 , VAPOR DIFFUSION, HANGING DROP, temperature 290K, pH 8.0 |