4FGC
Crystal Structure of Active Site Mutant C55A of Nitrile Reductase QueF, Bound to Substrate PreQ0
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 | 2011-02-11 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.000003 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 93.048, 93.048, 193.651 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 22.150 - 2.498 |
R-factor | 0.23225 |
Rwork | 0.228 |
R-free | 0.30485 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4f8b |
RMSD bond length | 0.016 |
RMSD bond angle | 1.997 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | REFMAC (5.5.0109) |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 22.151 | 2.540 |
High resolution limit [Å] | 2.498 | 2.498 |
Rmerge | 0.140 | 0.650 |
Number of reflections | 31577 | |
<I/σ(I)> | 6.8 | 2.3 |
Completeness [%] | 91.6 | 88.8 |
Redundancy | 4 | 3.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 7.4 | 293.15 | 16-20% PEG500 MME, 60 mM imidazole, 40 mM imidazolium chloride, pH 7.4, 30 mM calcium chloride, VAPOR DIFFUSION, temperature 293.15K |