6FFZ

Crystal structure of R. ruber ADH-A, mutant F43H, Y54L

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	65.497, 105.572, 108.658
Unit cell angles	90.00, 91.51, 90.00

Refinement procedure

Resolution	29.500 - 1.710
R-factor	0.16246
Rwork	0.161
R-free	0.18273
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3jv7
RMSD bond length	0.010
RMSD bond angle	1.465
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]	29.500	1.740
High resolution limit [Å]	1.710	1.710
Rmerge	0.088	0.657
Rmeas	0.104	0.856
Rpim	0.056	0.542
Number of reflections	156099	5845
<I/σ(I)>	6.3
Completeness [%]	98.3	74.2
Redundancy	3.2	2
CC(1/2)	0.989	0.503

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	293	15% Polyacrylic acid 5100 0.1 M Tris pH 8 4 mM NAD+ 20 mM MgCl2 7.5 mg/ml ADHA mutant