7NN7
Crystal structure of Mycobacterium tuberculosis ArgB in complex with dimethyl 5-hydroxyisophthalate.
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 | 174.156, 174.156, 72.057 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 44.707 - 2.172 |
R-factor | 0.1907 |
Rwork | 0.188 |
R-free | 0.23570 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2ap9 |
RMSD bond length | 0.009 |
RMSD bond angle | 0.965 |
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] | 65.020 | 65.020 | 2.290 |
High resolution limit [Å] | 2.170 | 6.870 | 2.170 |
Rmerge | 0.056 | 0.045 | 0.863 |
Rmeas | 0.059 | 0.048 | 0.917 |
Rpim | 0.020 | 0.016 | 0.308 |
Total number of observations | 193857 | 6375 | 25606 |
Number of reflections | 21728 | 746 | 2958 |
<I/σ(I)> | 19.1 | 43.5 | 2.3 |
Completeness [%] | 98.3 | 99.9 | 93 |
Redundancy | 8.9 | 8.5 | 8.7 |
CC(1/2) | 0.999 | 0.998 | 0.839 |
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 |