6CV6

Crystal structure of 3-dehydroquinate dehydratase, type II, from Burkholderia phymatum STM815

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	2012-04-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.033171
Spacegroup name	P 41 21 2
Unit cell lengths	152.390, 152.390, 177.950
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.515 - 2.600
R-factor	0.157
Rwork	0.156
R-free	0.20090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1uqr selected by Morda
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX ((dev_3063))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.515	46.515	2.670
High resolution limit [Å]	2.600	11.630	2.600
Rmerge	0.114	0.028	0.536
Rmeas	0.123	0.030	0.576
Number of reflections	64793	813	4736
<I/σ(I)>	17.11	52.37	4.01
Completeness [%]	99.8	93.9	100
Redundancy	7.326	6.394	7.345
CC(1/2)	0.997	0.999	0.885

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	Qiagen JCSG Core screen 1: 20% PEG 3350, 200mM Sodium tartrate; BuphA.00086.c.A1.PS01351 at 20.45mg/ml: cryo: 20% EG: tray 230470b7: puck HXC6-14