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 |