4WYG
Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis complexed with a fragment hit
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 | 2012-12-17 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 63.124, 66.433, 205.318 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.401 - 1.620 |
R-factor | 0.1526 |
Rwork | 0.151 |
R-free | 0.18000 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.147 |
Data reduction software | XDS |
Data scaling software | SCALA |
Refinement software | PHENIX (1.8.4_1496) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 46.401 |
High resolution limit [Å] | 1.620 |
Rmerge | 0.058 |
Number of reflections | 106327 |
<I/σ(I)> | 22.3 |
Completeness [%] | 96.2 |
Redundancy | 6.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 25 mM HEPES pH 7.5, 50 mM NaCl, 0.1 mM TCEP Reservoir:9% PEG 8000, 0.1M magnesium chloride, 0.1M HEPES pH 7.5 Cryo: 15% PEG 400 in reservoir solution |