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 |
