2O2I
Crystal structure of haloalkane dehalogenase Rv2579 from Mycobacterium tuberculosis complexed with 1,3-propandiol
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.3.1 |
Synchrotron site | ALS |
Beamline | 8.3.1 |
Detector technology | CCD |
Collection date | 2006-05-11 |
Detector | ADSC QUANTUM 210 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 60.820, 65.190, 126.090 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 36.350 - 1.500 |
R-factor | 0.146 |
Rwork | 0.144 |
R-free | 0.17600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1mj5 |
RMSD bond length | 0.021 |
RMSD bond angle | 1.843 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 63.043 | 1.580 |
High resolution limit [Å] | 1.500 | 1.500 |
Rmerge | 0.097 | 0.193 |
Total number of observations | 15268 | |
Number of reflections | 39855 | |
<I/σ(I)> | 5.2 | 3.6 |
Completeness [%] | 98.4 | 92.9 |
Redundancy | 4.3 | 2.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 298 | 30% PEG 4000, 0.2M magnesium acetate, 0.1M Tris, 5% ethylene glycol, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 298 | 30% PEG 4000, 0.2M magnesium acetate, 0.1M Tris, 5% ethylene glycol, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |