4F8B
Crystal Structure of the Covalent Thioimide Intermediate of Unimodular Nitrile Reductase QueF
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-1 |
| Synchrotron site | SSRL |
| Beamline | BL9-1 |
| Temperature [K] | 200 |
| Detector technology | CCD |
| Collection date | 2006-04-10 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.000003 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 93.507, 93.507, 193.696 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 41.560 - 2.502 |
| R-factor | 0.19334 |
| Rwork | 0.189 |
| R-free | 0.27195 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3bp1 |
| RMSD bond length | 0.024 |
| RMSD bond angle | 2.057 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASES |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.560 | 2.570 |
| High resolution limit [Å] | 2.502 | 2.502 |
| Rmerge | 0.102 | 0.290 |
| Number of reflections | 34623 | |
| <I/σ(I)> | 7.8 | 2.1 |
| Completeness [%] | 98.7 | 89.9 |
| Redundancy | 9.9 | 6.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 293.15 | 16-20% PEG500 MME, 60 mM imidazole, 40 mM imidazolium chloride, pH 7.4, 30 mM calcium chloride or magnesium chloride, VAPOR DIFFUSION, HANGING DROP, temperature 293.15K |
