5O8Q

Crystal structure of R. ruber ADH-A, mutant Y294F, W295A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-18
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	103.689, 109.458, 256.653
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.640 - 2.220
R-factor	0.19463
Rwork	0.194
R-free	0.21576
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3jv7
RMSD bond length	0.010
RMSD bond angle	1.426
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]	29.740	2.250
High resolution limit [Å]	2.210	2.210
Rmerge	0.168	0.680
Rpim	0.092	0.285
Number of reflections	144348	5774
<I/σ(I)>	7.8	2.4
Completeness [%]	99.0	80.9
Redundancy	7.4	5.9
CC(1/2)	0.995	0.763

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	16% PAA, 20mM MgCl2, 0.1 m Tris pH8, 4mM NAD+, 10mM Acetophenone, 7 mg/ml ADH-A