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 |