6BU1
Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 2-Br-3-OH-phenyldiketoacid
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 | PIXEL |
Collection date | 2012-02-23 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.98 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 79.538, 79.538, 226.160 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.079 - 1.584 |
R-factor | 0.1909 |
Rwork | 0.189 |
R-free | 0.22810 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1n8i |
RMSD bond length | 0.007 |
RMSD bond angle | 0.825 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.620 |
High resolution limit [Å] | 1.584 | 1.584 |
Rmerge | 0.079 | 3.011 |
Number of reflections | 88699 | 2728 |
<I/σ(I)> | 7.9 | |
Completeness [%] | 91.3 | 55.7 |
Redundancy | 10.4 | 3.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 289 | PEG3350, Tris-HCl, MgCl2 |