4XJM
Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with a HTS lead compound
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 | 2013-12-15 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 63.058, 66.052, 203.890 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 101.945 - 1.600 |
| R-factor | 0.2036 |
| Rwork | 0.203 |
| R-free | 0.22050 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3tft |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.129 |
| 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] | 101.945 | 101.945 | 1.605 |
| High resolution limit [Å] | 1.600 | 7.426 | 1.600 |
| Rmerge | 0.058 | 0.032 | 0.347 |
| Total number of observations | 733585 | 7711 | 6366 |
| Number of reflections | 113212 | ||
| <I/σ(I)> | 18.2 | 4 | |
| Completeness [%] | 100.0 | 100 | 99.9 |
| Redundancy | 6.5 | 5.9 | 5.6 |
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 |
