4PH6

Structure of 3-Dehydroquinate Dehydratase from Enterococcus faecalis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	CCD
Collection date	2013-06-06
Detector	Bruker Platinum 135
Wavelength(s)	1.541
Spacegroup name	P 1
Unit cell lengths	42.973, 48.288, 67.429
Unit cell angles	108.07, 92.86, 111.83

Refinement procedure

Resolution	19.789 - 2.200
R-factor	0.1889
Rwork	0.185
R-free	0.25480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3j3s
RMSD bond length	0.008
RMSD bond angle	1.042
Data scaling software	PROTEUM PLUS (3.11)
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.789	2.300
High resolution limit [Å]	2.200	2.200
Rmerge	0.059	0.207
Number of reflections	21267
<I/σ(I)>	9.19	3.66
Completeness [%]	89.2	46.2
Redundancy	1.73	1.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	100 mM HEPES sodium salt, pH 7.5, 30% (w/v) PEG 4000, 0.2 M calcium chloride