7XL5

Crystal structure of the H42T/A85G/I86A mutant of a nadp-dependent alcohol dehydrogenase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2022-04-08
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	79.550, 130.867, 134.205
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.300 - 2.604
R-factor	0.1877
Rwork	0.186
R-free	0.22510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ykf
RMSD bond length	0.006
RMSD bond angle	0.996
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.300	2.697
High resolution limit [Å]	2.604	2.604
Number of reflections	43076	3863
<I/σ(I)>	9.83
Completeness [%]	98.7
Redundancy	6.4
CC(1/2)	0.992	0.865

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.2 M Magnesium acetate tetrahydrate, 15% (w/v) PEG 3350