4XJL
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 | 63.294, 66.008, 203.634 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 101.820 - 1.850 |
| R-factor | 0.1914 |
| Rwork | 0.190 |
| R-free | 0.21380 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3tft |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.206 |
| 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] | 203.634 | 203.634 | 1.856 |
| High resolution limit [Å] | 1.850 | 8.587 | 1.850 |
| Rmerge | 0.100 | 0.046 | 0.392 |
| Total number of observations | 450465 | 4765 | 4940 |
| Number of reflections | 73689 | ||
| <I/σ(I)> | 16 | ||
| Completeness [%] | 99.8 | 100 | 100 |
| Redundancy | 6.1 | 5.5 | 6.4 |
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 |
