3KFT
Crystal structure of Pentaerythritol Tetranitrate Reductase complex with 1,4,5,6-tetrahydro NADH
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I02 |
Synchrotron site | Diamond |
Beamline | I02 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-04-06 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.0698 |
Spacegroup name | P 65 |
Unit cell lengths | 57.150, 57.150, 410.850 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 40.112 - 2.100 |
R-factor | 0.1657 |
Rwork | 0.163 |
R-free | 0.22340 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.014 |
RMSD bond angle | 1.522 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX ((phenix.refine)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.230 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.051 | 0.239 |
Number of reflections | 43135 | |
<I/σ(I)> | 20.69 | 3.77 |
Completeness [%] | 98.2 | 94.4 |
Redundancy | 4.2 | 2.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 294 | 0.2M Magnesium chloride, 0.1M Tris HCl pH 8.5 & 30% PEG 4000, VAPOR DIFFUSION, SITTING DROP, temperature 294K |