7NOU
Crystal structure of Mycobacterium tuberculosis ArgF in complex with (3,5-dichlorophenyl)boronic acid.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID30B |
Synchrotron site | ESRF |
Beamline | ID30B |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-08-29 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.97625 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 92.299, 144.662, 97.756 |
Unit cell angles | 90.00, 117.80, 90.00 |
Refinement procedure
Resolution | 86.470 - 1.980 |
R-factor | 0.1759 |
Rwork | 0.174 |
R-free | 0.20090 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2p2g |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.1) |
Phasing software | PHASER (2.8.3) |
Refinement software | PHENIX (1.18.2) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 86.470 | 86.470 | 2.080 |
High resolution limit [Å] | 1.980 | 6.250 | 1.980 |
Rmerge | 0.087 | 0.048 | 0.937 |
Rmeas | 0.091 | 0.050 | 0.988 |
Rpim | 0.028 | 0.016 | 0.309 |
Total number of observations | 1604954 | 48422 | 230134 |
Number of reflections | 157930 | 5089 | 23055 |
<I/σ(I)> | 16.1 | 41.5 | 2.7 |
Completeness [%] | 99.9 | 99.7 | 100 |
Redundancy | 10.2 | 9.5 | 10 |
CC(1/2) | 0.999 | 0.998 | 0.801 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 291 | 150 mM ammonium dihydrogen phosphate 10 mM praseodymium acetate |