4XTY
Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 63 with Fluorine in place of 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 | 63.408, 68.731, 114.488 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 36.141 - 1.800 |
R-factor | 0.178825293314 |
Rwork | 0.177 |
R-free | 0.21162 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3rux |
RMSD bond length | 0.007 |
RMSD bond angle | 1.295 |
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] | 114.500 | 1.806 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.273 | |
Number of reflections | 47014 | |
<I/σ(I)> | 21.6 | 6 |
Completeness [%] | 99.8 | 98.6 |
Redundancy | 6.5 | 6.4 |
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 |