4XJO
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 | 63.228, 66.025, 203.256 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 101.628 - 1.500 |
| R-factor | 0.187 |
| Rwork | 0.186 |
| R-free | 0.20490 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3tft |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.089 |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 101.628 | 101.628 | 1.505 |
| High resolution limit [Å] | 1.500 | 6.962 | 1.500 |
| Rmerge | 0.082 | 0.052 | 0.319 |
| Total number of observations | 878235 | 9871 | 8862 |
| Number of reflections | 136219 | ||
| <I/σ(I)> | 14 | 5 | |
| Completeness [%] | 99.5 | 100 | 96.6 |
| Redundancy | 6.4 | 6.3 | 6.7 |
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, VAPOR DIFFUSION |
