7NLT
Crystal structure of Mycobacterium tuberculosis ArgB in complex with 4-(4-methylpiperazin-1-yl)benzoic acid
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 | 173.627, 173.627, 71.992 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 50.122 - 2.225 |
| R-factor | 0.1926 |
| Rwork | 0.190 |
| R-free | 0.25100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2ap9 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.982 |
| 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] | 50.122 | 50.120 | 2.350 |
| High resolution limit [Å] | 2.225 | 7.040 | 2.230 |
| Rmerge | 0.065 | 0.051 | 1.005 |
| Rmeas | 0.068 | 0.054 | 1.056 |
| Rpim | 0.021 | 0.018 | 0.325 |
| Total number of observations | 6569 | 30760 | |
| Number of reflections | 20440 | 689 | 2950 |
| <I/σ(I)> | 18 | 44.4 | 2.2 |
| Completeness [%] | 100.0 | 99.7 | 100 |
| Redundancy | 10.3 | 9.5 | 10.4 |
| CC(1/2) | 0.999 | 0.998 | 0.866 |
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 |
