7NLW
Crystal structure of Mycobacterium tuberculosis ArgB in complex with 2-(5-methoxy-1H-indol-3-yl)acetonitrile
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 | 174.350, 174.350, 72.785 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 26.200 - 2.320 |
R-factor | 0.2127 |
Rwork | 0.211 |
R-free | 0.24290 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2ap9 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.31) |
Phasing software | PHASER (2.6.0) |
Refinement software | PHENIX (1.18.2) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 87.180 | 87.180 | 2.450 |
High resolution limit [Å] | 2.320 | 7.340 | 2.320 |
Rmerge | 0.071 | 0.051 | 1.190 |
Rmeas | 0.076 | 0.055 | 1.263 |
Rpim | 0.026 | 0.019 | 0.420 |
Total number of observations | 157958 | 5181 | 24489 |
Number of reflections | 18318 | 616 | 2657 |
<I/σ(I)> | 14.8 | 32.6 | 1.8 |
Completeness [%] | 99.7 | 99.8 | 100 |
Redundancy | 8.6 | 8.4 | 9.2 |
CC(1/2) | 0.999 | 0.998 | 0.754 |
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 |