2PUJ
Crystal Structure of the S112A/H265A double 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 | 2005-10-28 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 1.00 |
Spacegroup name | I 41 2 2 |
Unit cell lengths | 116.805, 116.805, 87.528 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 82.480 - 1.570 |
R-factor | 0.17627 |
Rwork | 0.175 |
R-free | 0.20234 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2og1 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.210 |
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 | 1.610 |
High resolution limit [Å] | 1.570 | 1.570 |
Number of reflections | 42069 | |
<I/σ(I)> | 21.2 | 3.5 |
Completeness [%] | 99.1 | 99.1 |
Redundancy | 9.3 | 6.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 1.9 M sodium malonate, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K |