3ZXV
Crystal structure of Mycobacterium Tuberculosis Glutamine Synthetase in complex with tri-substituted imidazole inhibitor (4-(2-tert-butyl- 4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl)pyridin-2-amine) and L- methionine-S-sulfoximine phosphate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-09-07 |
Detector | ADSC CCD |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 132.590, 227.150, 201.620 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.730 - 2.260 |
R-factor | 0.19584 |
Rwork | 0.195 |
R-free | 0.21055 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2bvc |
RMSD bond length | 0.011 |
RMSD bond angle | 1.264 |
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] | 30.000 | 2.360 |
High resolution limit [Å] | 2.260 | 2.260 |
Rmerge | 0.090 | 0.700 |
Number of reflections | 140955 | |
<I/σ(I)> | 16.2 | 2.29 |
Completeness [%] | 99.5 | 99 |
Redundancy | 3.9 | 3.4 |
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, 45% (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. |