5CBB
Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 5-(3H-indol-3-ylidene)-2,5-dihydro-1H-pyrazole-3-carboxylate
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 | 2011-02-21 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.987 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 80.821, 80.821, 225.988 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.529 - 2.012 |
R-factor | 0.217 |
Rwork | 0.214 |
R-free | 0.27510 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1n8i |
RMSD bond length | 0.007 |
RMSD bond angle | 1.034 |
Data reduction software | HKL-2000 (HKL-2000) |
Data scaling software | SCALEPACK (HKL-2000) |
Refinement software | PHENIX (1.8.2_1309) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.530 | 2.150 |
High resolution limit [Å] | 2.010 | 2.010 |
Number of reflections | 50662 | |
<I/σ(I)> | 23.45 | |
Completeness [%] | 99.7 | 99.7 |
Redundancy | 13.1 | 7.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 300 | PEG 3350, magnesium chloride, tris |