6C76
Structure of Iron containing alcohol dehydrogenase from Thermococcus thioreducens in an orthorhombic crystal form
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 298 |
Detector technology | CCD |
Collection date | 2013-04-18 |
Detector | RIGAKU SATURN 944+ |
Wavelength(s) | 1.54187 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 48.920, 111.978, 142.081 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 33.040 - 2.100 |
R-factor | 0.15633 |
Rwork | 0.154 |
R-free | 0.20419 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6c75 |
RMSD bond length | 0.005 |
RMSD bond angle | 0.964 |
Data reduction software | MOSFLM (7.1.0) |
Data scaling software | Aimless (0.5.1) |
Phasing software | PHASER (2.2.5) |
Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 43.970 | 2.160 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.209 | 0.974 |
Rmeas | 0.214 | 1.192 |
Rpim | 0.041 | 0.670 |
Number of reflections | 41831 | 1309 |
<I/σ(I)> | 13 | 0.7 |
Completeness [%] | 90.0 | 35.6 |
Redundancy | 20.4 | 2.4 |
CC(1/2) | 0.995 | 0.222 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 298 | 0.1 M sodium acetate, 10% PEG 10,000 at pH 4.6 |