4XJP
Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with an inhibitor optimized from HTS lead
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 | 2014-06-21 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 63.469, 65.920, 204.252 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 32.539 - 1.600 |
R-factor | 0.1592 |
Rwork | 0.158 |
R-free | 0.18680 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3tft |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (1.8.4_1496) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 204.252 | 204.252 | 1.605 |
High resolution limit [Å] | 1.600 | 7.426 | 1.600 |
Rmerge | 0.097 | 0.053 | 0.411 |
Total number of observations | 729227 | 7849 | 7586 |
Number of reflections | 113574 | ||
<I/σ(I)> | 13.3 | 4.9 | |
Completeness [%] | 99.7 | 100 | 99.7 |
Redundancy | 6.4 | 6 | 6.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293.15 | 25 mM HEPES pH 7.5, 50 mM NaCl, 0.1 mM TCEP Reservoir:10% PEG 8000, 0.1M magnesium chloride, 0.1M HEPES pH 7.5 Cryo: 15% PEG 400 in reservoir solution |