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