3V1M
Crystal Structure of the S112A/H265Q mutant of a C-C hydrolase, BphD from Burkholderia xenovorans LB400, after exposure to its substrate HOPDA
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-12-06 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.97872 |
| Spacegroup name | I 41 2 2 |
| Unit cell lengths | 117.085, 117.085, 87.187 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 82.790 - 1.920 |
| R-factor | 0.1825 |
| Rwork | 0.180 |
| R-free | 0.22480 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.172 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER (2.1.4) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 82.790 | 50.000 | 1.990 |
| High resolution limit [Å] | 1.920 | 4.140 | 1.920 |
| Rmerge | 0.075 | 0.041 | 0.389 |
| Number of reflections | 23211 | ||
| <I/σ(I)> | 10.7 | ||
| Completeness [%] | 99.4 | 98 | 97 |
| Redundancy | 8.1 | 8.2 | 5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSING, SITTING DROP, MICROSEEDING | 7 | 298 | 2.4 M Sodium malonate, pH 7.0, VAPOR DIFFUSING, SITTING DROP, MICROSEEDING, temperature 298K |
