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