4JIG

Crystal structure of a putative dehydrogenase from Burkholderia cenocepacia

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-02-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.12709
Spacegroup name	F 2 2 2
Unit cell lengths	73.890, 102.810, 123.090
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.750 - 1.850
R-factor	0.1526
Rwork	0.150
R-free	0.19860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4iqg
RMSD bond length	0.013
RMSD bond angle	1.528
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.5.2)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000		1.900
High resolution limit [Å]	1.850	8.270	1.850
Rmerge	0.060	0.016	0.495
Number of reflections	20122	237	1461
<I/σ(I)>	19.58	68.98	3.32
Completeness [%]	99.7	90.1	99.5
Redundancy	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	289	BuceA.00010.a.B1 PS01733 at 22.8 mg/mL against JCSG+ screen condition D11, 140 mM CaCl2, 70 mM NaOAc pH 4.6, 14% isopropanol, 30% glycerol, crystal tracking ID 242030d11, unique puck ID smk5-3, VAPOR DIFFUSION, SITTING DROP, temperature 289K