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 |