7NLR
Crystal structure of Mycobacterium tuberculosis ArgB in complex with 2-phenyl-1H-imidazole
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-07-16 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9795 |
| Spacegroup name | H 3 2 |
| Unit cell lengths | 173.819, 173.819, 72.432 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 52.190 - 2.254 |
| R-factor | 0.185 |
| Rwork | 0.184 |
| R-free | 0.21400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2ap9 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.908 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.15) |
| Phasing software | PHASER (2.6.0) |
| Refinement software | PHENIX (1.10) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 86.910 | 86.910 | 2.390 |
| High resolution limit [Å] | 2.250 | 6.760 | 2.250 |
| Rmerge | 0.049 | 0.028 | 0.861 |
| Rmeas | 0.052 | 0.029 | 0.907 |
| Rpim | 0.017 | 0.010 | 0.284 |
| Total number of observations | 199430 | 7394 | 31714 |
| Number of reflections | 19795 | 782 | 3139 |
| <I/σ(I)> | 23.1 | 66.7 | 2.3 |
| Completeness [%] | 99.8 | 99.8 | 98.9 |
| Redundancy | 10.1 | 9.5 | 10.1 |
| CC(1/2) | 0.999 | 0.999 | 0.843 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 9.5 | 291 | 1260 mM ammonium sulphate 100 mM CHES pH 9.5 200 mM NaCl |
