6C49

Crystal Structure of Alcohol Dehydrogenase from Acinetobacter baumannii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2017-11-24
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	I 2 2 2
Unit cell lengths	63.440, 89.570, 133.490
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.785 - 1.850
R-factor	0.1668
Rwork	0.164
R-free	0.20290
Structure solution method	SAD
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.785	44.785	1.900
High resolution limit [Å]	1.850	8.270	1.850
Rmerge	0.055	0.021	0.576
Rmeas	0.057	0.022	0.625
Total number of observations	336834
Number of reflections	32531	423	2245
<I/σ(I)>	29.41	110.05	3.32
Completeness [%]	98.9	98.4	93.7
Redundancy	10.354	12.26	6.412
CC(1/2)	1.000	1.000	0.880

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		290	22.95 mg/mL AcbaB.10611.a.B1.PW38387. For native data crystals: 1:1 protein to JCSG+(g11) (0.1 M Bis-Tris/HCl, pH 5.5, 2 M ammonium sulfate), cryoprotection: 25% ethylene glycol, tray 296679g11, puck esb5-1. For anomalous data crystals, 1:1 protein to Morpheus(g3) (10% w/v PEG4000, 20% v/v glycerol, 0.1 M MES/imidazole, pH 6.5, 0.02 M sodium formate, 0.02 M ammonium acetate, 0.02 M trisodium citrate, 0.02 M sodium potassium), crystal then soaked in same condition + 5% ethylene glycol + 0.25 M sodium iodide for 5 minutes, tray 296680g3, puck esb5-2.