7NLQ
Crystal structure of Mycobacterium tuberculosis ArgB in complex with 2-(isoxazol-5-yl)phenol
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 | 174.926, 174.926, 72.908 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 26.264 - 2.497 |
| R-factor | 0.1892 |
| Rwork | 0.187 |
| R-free | 0.22510 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2ap9 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.973 |
| 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] | 65.700 | 65.700 | 2.630 |
| High resolution limit [Å] | 2.497 | 7.900 | 2.500 |
| Rmerge | 0.084 | 0.047 | 0.897 |
| Rmeas | 0.089 | 0.050 | 0.953 |
| Rpim | 0.030 | 0.017 | 0.319 |
| Total number of observations | 4127 | 18834 | |
| Number of reflections | 14890 | 502 | 2140 |
| <I/σ(I)> | 14.4 | 30.9 | 2.2 |
| Completeness [%] | 99.8 | 99.2 | 99.3 |
| Redundancy | 8.6 | 8.2 | 8.8 |
| CC(1/2) | 0.998 | 0.998 | 0.747 |
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 |
