1SB3
Structure of 4-hydroxybenzoyl-CoA reductase from Thauera aromatica
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2002-02-08 |
| Detector | ADSC QUANTUM 4 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 116.620, 150.200, 175.270 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.900 - 2.200 |
| R-factor | 0.171 |
| Rwork | 0.171 |
| R-free | 0.20500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1QJ2 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.700 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | EPMR |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.240 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Number of reflections | 149325 | |
| <I/σ(I)> | 15 | 3.9 |
| Completeness [%] | 96.3 | 93.1 |
| Redundancy | 2.5 | 2.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | 303 | TRIETHANOLAMINE, MGCL2, DITHIONITE, PEG 4000, HEPES, MPD, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 303K, pH 7.50 |
