3QN3

Phosphopyruvate hydratase from Campylobacter jejuni.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2009-12-19
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9792
Spacegroup name	I 2 2 2
Unit cell lengths	120.470, 148.886, 234.719
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.900 - 2.130
R-factor	0.1781
Rwork	0.176
R-free	0.21590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2pa6
RMSD bond length	0.017
RMSD bond angle	1.501
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.900	50.000	2.170
High resolution limit [Å]	2.130	5.780	2.130
Rmerge	0.096	0.049	0.755
Number of reflections	115778
<I/σ(I)>	10.4		1.95
Completeness [%]	98.7	99.2	99.1
Redundancy	5.8	6.9	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	289	0.2 M magnesium chloride, 0.1 M imidazole buffer, 35% MPD, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 289K