6N7L

Crystal structure of an alcohol dehydrogenase from Elizabethkingia anophelis NUHP1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2018-03-29
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	70.150, 168.290, 199.730
Unit cell angles	90.00, 97.97, 90.00

Refinement procedure

Resolution	48.794 - 2.100
R-factor	0.1515
Rwork	0.149
R-free	0.19090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3s2e
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.794	48.794	2.150
High resolution limit [Å]	2.100	9.390	2.100
Rmerge	0.093	0.058	0.550
Rmeas	0.106	0.067	0.628
Total number of observations	1140923
Number of reflections	266429	3036	19669
<I/σ(I)>	9.8	21.35	2.54
Completeness [%]	99.9	98.4	99.9
Redundancy	4.282	4.032	4.278
CC(1/2)	0.995	0.993	0.821

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		287	ElanA.10611.a.B1.PS38362 at 27.1 mg/mL with 2 mM NAD against 20% PEG 3350 and 0.2 M NaSCN then supplemented with 20% ethylene glycol for cryo-protection; crystal ID 299504a10; unique puck ID ntb9-5