5LGX
Structure of Oxidised Pentaerythritol Tetranitrate Reductase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-11-02 |
| Detector | RIGAKU SATURN 944+ |
| Wavelength(s) | 1.5 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 56.760, 68.587, 88.574 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.820 - 1.500 |
| R-factor | 0.15811 |
| Rwork | 0.156 |
| R-free | 0.20016 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1h50 |
| RMSD bond length | 0.020 |
| RMSD bond angle | 2.082 |
| Data reduction software | iMOSFLM |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.820 | 1.520 |
| High resolution limit [Å] | 1.490 | 1.490 |
| Rmerge | 0.130 | 0.440 |
| Number of reflections | 53305 | |
| <I/σ(I)> | 10.1 | |
| Completeness [%] | 94.3 | |
| Redundancy | 4.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 | 25 % PEG 3000, 0.1 M sodium citrate, 0.1 M cacodylate pH 6.2, 17 % isopropanol |
