6FFX

Crystal structure of R. ruber ADH-A, mutant F43H

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-02-16
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	65.647, 103.162, 111.187
Unit cell angles	90.00, 90.74, 90.00

Refinement procedure

Resolution	29.300 - 2.500
R-factor	0.22295
Rwork	0.221
R-free	0.25257
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3jv7
RMSD bond length	0.009
RMSD bond angle	1.412
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.330	2.570
High resolution limit [Å]	2.490	2.490
Rmerge	0.080	0.607
Rmeas	0.096	0.748
Rpim	0.053	0.431
Number of reflections	51089	3847
<I/σ(I)>	7.9
Completeness [%]	98.8	87
Redundancy	3.2	2.8
CC(1/2)	0.995	0.709

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	293	17% Polyacrylic acid 5100 0.1 M Tris pH 8 4 mM NAD+ 20 mM MgCl2 100 mM phenylethandiol 7.5 mg/ml ADHA-mutant