5JE8

The crystal structure of Bacillus cereus 3-hydroxyisobutyrate dehydrogenase in complex with NAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-06
Detector	ADSC QUANTUM 270
Wavelength(s)	1.00001
Spacegroup name	P 21 21 21
Unit cell lengths	46.444, 158.576, 163.138
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.100
R-factor	0.19959
Rwork	0.197
R-free	0.24269
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3cky
RMSD bond length	0.015
RMSD bond angle	1.483
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.080
Number of reflections	72368
<I/σ(I)>	27.6
Completeness [%]	100.0
Redundancy	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	291	22% PEG 6000, 0.1 M HEPES