6C7L
Structure of Iron containing alcohol dehydrogenase from Thermococcus thioreducens in a tetragonal crystal form
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-10-20 |
Detector | RIGAKU SATURN 944+ |
Wavelength(s) | 1.54187 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 69.304, 69.304, 166.644 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.000 - 1.910 |
R-factor | 0.14011 |
Rwork | 0.137 |
R-free | 0.18939 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6c76 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.122 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | PHASER (2.5.6) |
Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 29.000 | 1.930 |
High resolution limit [Å] | 1.909 | 1.909 |
Rmerge | 0.096 | 0.673 |
Rmeas | 0.098 | 0.768 |
Rpim | 0.020 | 0.355 |
Number of reflections | 30956 | 1343 |
<I/σ(I)> | 12.5 | 1.6 |
Completeness [%] | 95.2 | 84.6 |
Redundancy | 20.7 | 3.9 |
CC(1/2) | 0.999 | 0.647 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.2 | 298 | 0.4 M NH4H2PO4, pH 4.2 |