4HN8

Crystal structure of a putative D-glucarate dehydratase from Pseudomonas mendocina ymp

Experimental procedure

Experimental method	SAD
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2011-06-16
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9790
Spacegroup name	P 21 21 21
Unit cell lengths	126.355, 148.835, 198.464
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.180 - 2.200
R-factor	0.1779
Rwork	0.176
R-free	0.22210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ec7
RMSD bond length	0.011
RMSD bond angle	1.321
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.240
High resolution limit [Å]	2.200	5.970	2.200
Rmerge	0.174	0.070	0.874
Number of reflections	189005
<I/σ(I)>	4.8		2.51
Completeness [%]	100.0	99.9	100
Redundancy	10.1	9.8	9.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	0.1M HEPES sodium pH 7.5, 10% v/v Propanol, 20% PEG 4000, Vapor diffusion, Sitting drop, temperature 298K