2PUH
Crystal Structure of the S112A mutant of a C-C hydrolase, BphD from Burkholderia xenovorans LB400, in complex with its substrate HOPDA
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-D |
Synchrotron site | APS |
Beamline | 21-ID-D |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2005-06-04 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 1.00 |
Spacegroup name | I 41 2 2 |
Unit cell lengths | 116.808, 116.808, 87.589 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 82.480 - 1.820 |
R-factor | 0.17 |
Rwork | 0.168 |
R-free | 0.20300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2og1 |
RMSD bond length | 0.013 |
RMSD bond angle | 1.312 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 82.500 | 1.868 |
High resolution limit [Å] | 1.820 | 1.820 |
Number of reflections | 27213 | |
<I/σ(I)> | 36.6 | 2.6 |
Completeness [%] | 99.3 | 94.3 |
Redundancy | 7.8 | 5.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 1.9 M sodium malonate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K |