7NOV
Crystal structure of Mycobacterium tuberculosis ArgF in complex with (4-methyl-3-nitrophenyl)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 | 92.256, 144.416, 97.347 |
Unit cell angles | 90.00, 117.75, 90.00 |
Refinement procedure
Resolution | 86.150 - 1.900 |
R-factor | 0.1622 |
Rwork | 0.161 |
R-free | 0.18960 |
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] | 86.150 | 86.150 | 2.000 |
High resolution limit [Å] | 1.900 | 6.010 | 1.900 |
Rmerge | 0.061 | 0.045 | 0.352 |
Rmeas | 0.067 | 0.050 | 0.406 |
Rpim | 0.029 | 0.022 | 0.197 |
Total number of observations | 840668 | 27790 | 80109 |
Number of reflections | 170994 | 5681 | 20551 |
<I/σ(I)> | 14.1 | 29.4 | 2.6 |
Completeness [%] | 96.7 | 99.6 | 79.6 |
Redundancy | 4.9 | 4.9 | 3.9 |
CC(1/2) | 0.998 | 0.997 | 0.884 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 291 | 150 mM ammonium dihydrogen phosphate 10 mM praseodymium acetate |