3ZXR
Crystal structure of Mycobacterium Tuberculosis Glutamine Synthetase in complex with tri-substituted imidazole inhibitor (3-(2-tert-butyl- 5-(pyridin-4-yl)-1H-imidazol-4-yl)quinoline) and L-methionine-S- sulfoximine phosphate.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-4 |
Synchrotron site | ESRF |
Beamline | ID14-4 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-03-12 |
Detector | ADSC CCD |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 133.260, 227.470, 200.590 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.950 - 2.150 |
R-factor | 0.22584 |
Rwork | 0.225 |
R-free | 0.24493 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2bvc |
RMSD bond length | 0.011 |
RMSD bond angle | 1.223 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | REFMAC |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 19.950 | 2.250 |
High resolution limit [Å] | 2.150 | 2.150 |
Rmerge | 0.090 | 0.330 |
Number of reflections | 149481 | |
<I/σ(I)> | 12.4 | 4.8 |
Completeness [%] | 90.9 | 93.5 |
Redundancy | 3.8 | 3.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.8 | 294 | EQUAL VOLUMES OF MOTHER LIQUOR (0.1 M MES, PH 6.8, 0.2 M MAGNESIUM CHLORIDE, 35% (V/V) PEG400) AND PROTEIN SOLUTION (13 G/L IN 0.1 M TRIS-HCL, PH 7.5, 0.125 M SODIUM CHLORIDE, 0.004 M MAGNESIUM CHLORIDE, 4%(V/V) DMSO, 0.001 M INHIBITOR, 0.004 M MSOP), HANGING-DROP, VAPOR DIFFUSION, TEMPERATURE 294K. |