4WYE
Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis complexed with a DSF 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 | 2011-11-08 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 62.692, 66.249, 202.334 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.370 - 1.750 |
R-factor | 0.1758 |
Rwork | 0.174 |
R-free | 0.20620 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.158 |
Data reduction software | XDS |
Data scaling software | SCALA |
Refinement software | PHENIX (1.8.4_1496) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 39.370 |
High resolution limit [Å] | 1.750 |
Rmerge | 0.066 |
Number of reflections | 85959 |
<I/σ(I)> | 18.4 |
Completeness [%] | 99.0 |
Redundancy | 6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 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 |