4XYC
NANOMOLAR INHIBITORS OF MYCOBACTERIUM TUBERCULOSIS GLUTAMINE SYNTHETASE 1: SYNTHESIS, BIOLOGICAL EVALUATION AND X-RAY CRYSTALLOGRAPHIC STUDIES
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-2 |
| Synchrotron site | ESRF |
| Beamline | ID14-2 |
| Temperature [K] | 200 |
| Detector technology | CCD |
| Collection date | 2011-12-25 |
| Detector | ADSC QUANTUM 4r |
| Wavelength(s) | 0.933 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 260.112, 273.497, 207.634 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 3.300 |
| R-factor | 0.203 |
| Rwork | 0.200 |
| R-free | 0.26500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2wgs |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.354 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 3.500 |
| High resolution limit [Å] | 3.300 | 3.300 |
| Rmerge | 0.190 | 0.790 |
| Number of reflections | 221564 | |
| <I/σ(I)> | 9.3 | 3 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 6.6 | 6.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 298 | 24% PEG3350, 0.2 M KSCN, PH 7.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K |
