3KBR

The crystal structure of cyclohexadienyl dehydratase precursor from Pseudomonas aeruginosa PA01

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2009-08-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97948
Spacegroup name	H 3 2
Unit cell lengths	126.390, 126.390, 88.981
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.732 - 1.659
R-factor	0.1843
Rwork	0.183
R-free	0.21310
Structure solution method	SAD
RMSD bond length	0.006
RMSD bond angle	1.031
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	SHELXD
Refinement software	PHENIX ((phenix.refine: 1.5_2))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.800	1.690
High resolution limit [Å]	1.659	1.660
Rmerge	0.090	0.795
Number of reflections	32048
<I/σ(I)>	37.1	1.75
Completeness [%]	99.1	93.9
Redundancy	7.3	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	0.005M CoCl2 hexahydrate, 0.005M NiCl2 hexahydrate, 0.005M CaCl2 dihydrate, 0.005M MgCl2 hexahydrate, 0.1M HEPES, 12% w/v PEG 3350, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K