4LYE
Crystal structure of the S105A mutant of a C-C hydrolase, DxnB2 from Sphingomonas wittichii RW1, in complex with substrate HOPDA
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 14-BM-C |
| Synchrotron site | APS |
| Beamline | 14-BM-C |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-08-04 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9787 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 65.715, 65.715, 339.252 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 21.140 - 2.330 |
| R-factor | 0.1872 |
| Rwork | 0.185 |
| R-free | 0.23390 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.415 |
| 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] | 50.000 | 50.000 | 2.410 |
| High resolution limit [Å] | 2.330 | 5.020 | 2.330 |
| Rmerge | 0.090 | 0.043 | 0.459 |
| Number of reflections | 19800 | ||
| <I/σ(I)> | 11.5 | ||
| Completeness [%] | 99.5 | 97.2 | 98.5 |
| Redundancy | 10.7 | 9.3 | 10.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.8 | 298 | 1.8 M sodium malonate, pH 6.8, vapor diffusion, sitting drop, temperature 298K |
