4ILK

Crystal structure of short chain alcohol dehydrogenase (rspB) from E. coli CFT073 (EFI TARGET EFI-506413) complexed with cofactor NADH

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	2012-03-23
Detector	RAYONIX MX-225
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	47.322, 97.133, 144.101
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.533 - 2.003
R-factor	0.1675
Rwork	0.165
R-free	0.21770
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.172
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.7.3_928)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.088	0.032	0.777
Number of reflections	45465
<I/σ(I)>	9
Completeness [%]	99.6	100	99.8
Redundancy	7.6	7.7	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	282	Protein solution was at 10 mg/mL containing 20 mM Tris (pH 7.5), 100 mM NaCl and 50 mM imidazole. Mother liqueur contained 0.2 M ammonium chloride, 0.01 M calcium chloride dihydrate, 0.05 M Tris (pH 8.5), 30% PEG 4,000. Cryoprotectant was 13% glycerol, vapor diffusion, sitting drop, temperature 282K