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 |