2RHW
Crystal Structure of the S112A mutant of a C-C hydrolase, BphD from Burkholderia xenovorans LB400, in complex with 3,10-Di-Fluoro HOPDA
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2007-03-10 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 1.0 |
Spacegroup name | I 41 2 2 |
Unit cell lengths | 117.956, 117.956, 87.193 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 27.800 - 1.570 |
R-factor | 0.173 |
Rwork | 0.171 |
R-free | 0.20000 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.189 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.630 |
High resolution limit [Å] | 1.570 | 1.570 |
Number of reflections | 42640 | |
<I/σ(I)> | 20.2 | 4.7 |
Completeness [%] | 99.6 | 99.9 |
Redundancy | 11.2 | 6.5 |
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 |