4ZOK
Methylsulfonyl-containing inhibitor bound in the substrate capture site of Mycobacterium tuberculosis anthranilate phosphoribosyltransferase (AnPRT; trpD)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-10-30 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 94.600, 77.700, 101.500 |
| Unit cell angles | 90.00, 110.90, 90.00 |
Refinement procedure
| Resolution | 35.497 - 2.340 |
| R-factor | 0.205 |
| Rwork | 0.202 |
| R-free | 0.26300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3QR9 chain A |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.566 |
| Data scaling software | XDS |
| Phasing software | PHASER (2.5.6) |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 36.000 |
| High resolution limit [Å] | 2.340 |
| Rmerge | 0.214 |
| Number of reflections | 29113 |
| <I/σ(I)> | 4.4 |
| Completeness [%] | 100.0 |
| Redundancy | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 291 | 0.2 M imidazole-malate, 11% PEG4000 |
