6C75

Structure of Iron containing alcohol dehydrogenase from Thermococcus thioreducens in a monoclinic 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	2013-04-11
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54187
Spacegroup name	P 1 21 1
Unit cell lengths	59.125, 99.248, 67.487
Unit cell angles	90.00, 103.16, 90.00

Refinement procedure

Resolution	49.610 - 2.400
R-factor	0.14636
Rwork	0.143
R-free	0.20810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1o2d
RMSD bond length	0.003
RMSD bond angle	0.615
Data reduction software	MOSFLM (7.1.0)
Data scaling software	Aimless (0.5.1)
Phasing software	PHASER (2.5.5)
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.610	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.234	0.749
Rmeas	0.253	0.993
Rpim	0.092	0.646
Number of reflections	23385	677
<I/σ(I)>	12	1.8
Completeness [%]	79.0	22
Redundancy	6.5	1.7
CC(1/2)	0.982	0.368

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	298	0.1 M Sodium acetate, 8% PEG 4000, pH 4.5