4ITU
Crystal structure of S-2-HYDROXYPROPYL COENZYME M DEHYDROGENASE (S-HPCDH) bound to S-HPC AND NADH
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 80 |
| Detector technology | IMAGE PLATE |
| Collection date | 2013-01-08 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 116.048, 128.394, 58.394 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.649 - 1.600 |
| R-factor | 0.1655 |
| Rwork | 0.164 |
| R-free | 0.19420 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4gh5 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.111 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.7.3_928)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 35.000 | 1.660 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.057 | 0.374 |
| Number of reflections | 108385 | |
| <I/σ(I)> | 37 | 3.3 |
| Completeness [%] | 93.7 | 63.9 |
| Redundancy | 10.9 | 7.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 277 | 0.35 M Ammonium Acetate, 27 % PEG 3350, 0.1 M Bis-Tris, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
