4QUR
Crystal Structure of stachydrine demethylase in complex with cyanide, oxygen, and N-methyl proline in a new orientation
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X26C |
| Synchrotron site | NSLS |
| Beamline | X26C |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-08-08 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 63 2 2 |
| Unit cell lengths | 98.065, 98.065, 178.654 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 34.574 - 1.759 |
| R-factor | 0.2046 |
| Rwork | 0.203 |
| R-free | 0.22790 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3vca |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.341 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((phenix.refine: dev_1423)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.830 |
| High resolution limit [Å] | 1.759 | 1.759 |
| Rmerge | 0.060 | 0.670 |
| Number of reflections | 51099 | |
| <I/σ(I)> | 8.4 | 5 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 42.1 | 36.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 5% PEG3350, 10% glycerol, 100 mM HEPES, 25 mM hexamminecobalt chloride, 100 mM stachydrine, pH 7.0, VAPOR DIFFUSION, HANGING DROP |
