1H50
Structure of Pentaerythritol Tetranitrate Reductase and complexes
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Detector | RIGAKU RAXIS IV IMAGE PLATE |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 56.501, 68.492, 88.272 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.500 |
| R-factor | 0.193 |
| Rwork | 0.193 |
| R-free | 0.22500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1oya |
| RMSD bond length | 0.006 |
| RMSD bond angle | 23.400 * |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | CNS (0.5) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.045 | 0.120 |
| Total number of observations | 168831 * | |
| Number of reflections | 51016 | |
| <I/σ(I)> | 30.1 | |
| Completeness [%] | 91.7 | |
| Redundancy | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion, sitting drop * | 6.2 | 25% PEG 3000, 0.1M SODIUM ACETATE, 0.1M SODIUM CACODYLATE, 17% ISOPROPANOL PH 6.2 |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | reservoir | PEG3000 | 25 (%(w/v)) | |
| 2 | 1 | reservoir | cacodylic acid | 0.1 (M) | pH6.2 |
| 3 | 1 | reservoir | isopropanol | 17 (%(v/v)) | |
| 4 | 1 | reservoir | 0.1 (M) | ||
| 5 | 1 | reservoir | sodium acetate | 0.1 (M) | |
| 6 | 1 | reservoir | sodium thiocyanate | 0.05 (M) | |
| 7 | 1 | reservoir | trisodium citrate | 0.1 (M) |
