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 |
