7F3P

Crystal structure of a nadp-dependent alcohol dehydrogenase mutant in apo form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-08-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	79.848, 132.713, 135.230
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.770 - 2.600
R-factor	0.1836
Rwork	0.181
R-free	0.23660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ykf
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	2.690
High resolution limit [Å]	2.600	5.580	2.600
Rmerge	0.264	0.145	0.840
Rmeas	0.281	0.155	0.897
Rpim	0.093	0.053	0.310
Total number of observations	423007
Number of reflections	46897	4949	4615
<I/σ(I)>	3.2
Completeness [%]	100.0	100	100
Redundancy	9	9	8.1
CC(1/2)		0.991	0.873

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	295	PEG3350, NH4, citrate