4XTZ
Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 69 that has a fluorine in place of the ribose 2'OH
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-03-16 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 63.449, 68.875, 115.581 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.725 - 1.900 |
R-factor | 0.184959281953 |
Rwork | 0.183 |
R-free | 0.21725 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3rux |
RMSD bond length | 0.003 |
RMSD bond angle | 0.955 |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | PHENIX ((phenix.refine: 1.8.4_1496)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 115.580 | 1.906 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.388 | |
Number of reflections | 40735 | |
<I/σ(I)> | 19.6 | 5.4 |
Completeness [%] | 100.0 | 100 |
Redundancy | 6.5 | 6.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 298 | 17-24% PEG2000 MME, 100 mM Tris, pH 8.5, 100 mM triethylamine N-oxide |