4WDQ
Crystal structure of haloalkane dehalogenase LinB32 mutant (L177W) from Sphingobium japonicum UT26
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | EMBL/DESY, HAMBURG BEAMLINE X13 |
Synchrotron site | EMBL/DESY, HAMBURG |
Beamline | X13 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-12-19 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.8123 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 46.729, 68.490, 81.055 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.490 - 1.580 |
R-factor | 0.1619 |
Rwork | 0.160 |
R-free | 0.20570 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1cv2 |
RMSD bond length | 0.012 |
RMSD bond angle | 1.399 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | MOLREP (6.0) |
Refinement software | REFMAC (5.3.0037) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.630 |
High resolution limit [Å] | 1.570 | 3.380 | 1.570 |
Rmerge | 0.094 | 0.063 | 0.285 |
Total number of observations | 251483 | ||
Number of reflections | 36500 | ||
<I/σ(I)> | 6.5 | ||
Completeness [%] | 98.3 | 98.1 | 85.2 |
Redundancy | 6.9 | 6.7 | 5.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 295 | 0.1M MES; 0.2M MgCl2; 25% PEG3350 |