7NLY
Crystal structure of Mycobacterium tuberculosis ArgB in complex with 2-Chlorobenzimidazole.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-02-19 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9762 |
| Spacegroup name | H 3 2 |
| Unit cell lengths | 174.940, 174.940, 72.960 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 45.046 - 2.246 |
| R-factor | 0.1946 |
| Rwork | 0.192 |
| R-free | 0.23890 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2ap9 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.021 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.31) |
| Phasing software | PHASER (2.6.0) |
| Refinement software | PHENIX (1.10) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 87.470 | 87.470 | 2.370 |
| High resolution limit [Å] | 2.246 | 7.100 | 2.250 |
| Rmerge | 0.055 | 0.036 | 0.882 |
| Rmeas | 0.059 | 0.038 | 0.944 |
| Rpim | 0.021 | 0.014 | 0.335 |
| Total number of observations | 5130 | 23619 | |
| Number of reflections | 20451 | 689 | 2982 |
| <I/σ(I)> | 17.4 | 40.9 | 2.1 |
| Completeness [%] | 100.0 | 99.9 | 100 |
| Redundancy | 7.6 | 7.4 | 7.9 |
| CC(1/2) | 0.999 | 0.999 | 0.706 |
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 |
