7NLU
Crystal structure of Mycobacterium tuberculosis ArgB in complex with 1-(1H-indol-3-yl)ethan-1-one
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) | 0.9763 |
| Spacegroup name | H 3 2 |
| Unit cell lengths | 174.487, 174.487, 71.730 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 26.532 - 2.235 |
| R-factor | 0.1967 |
| Rwork | 0.195 |
| R-free | 0.23570 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2ap9 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.111 |
| 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] | 64.800 | 64.800 | 2.360 |
| High resolution limit [Å] | 2.235 | 7.070 | 2.235 |
| Rmerge | 0.050 | 0.032 | 1.003 |
| Rmeas | 0.053 | 0.034 | 1.063 |
| Rpim | 0.018 | 0.011 | 0.349 |
| Total number of observations | 5611 | 26623 | |
| Number of reflections | 20234 | 671 | 2929 |
| <I/σ(I)> | 20.2 | 55.8 | 2.4 |
| Completeness [%] | 99.8 | 97.8 | 100 |
| Redundancy | 8.9 | 8.4 | 9.1 |
| CC(1/2) | 0.999 | 0.999 | 0.900 |
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 |
