3RUX
Crystal structure of biotin-protein ligase BirA from Mycobacterium tuberculosis in complex with an acylsulfamide bisubstrate inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 4.2.2 |
Synchrotron site | ALS |
Beamline | 4.2.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-12-16 |
Detector | NOIR-1 |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 63.882, 68.802, 115.755 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.399 - 1.700 |
R-factor | 0.1915 |
Rwork | 0.190 |
R-free | 0.21650 |
RMSD bond length | 0.003 |
RMSD bond angle | 1.035 |
Data reduction software | d*TREK |
Data scaling software | d*TREK |
Phasing software | PHASER |
Refinement software | PHENIX ((phenix.refine: 1.6_289)) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 43.399 |
High resolution limit [Å] | 1.700 |
Rmerge | 0.060 |
Number of reflections | 55584 |
<I/σ(I)> | 15.6 |
Completeness [%] | 97.7 |
Redundancy | 6.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293.15 | 20% MPEG 2000, 50 mM trimethylamine N-oxide, 100 mM Tris, 20% PEG 400 as cryoprotectant, VAPOR DIFFUSION, HANGING DROP, temperature 293.15K, pH 8.5 |