5CPG

R-Hydratase PhaJ1 from Pseudomonas aeruginosa in the unliganded form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B1
Synchrotron site	SPring-8
Beamline	BL26B1
Temperature [K]	90
Detector technology	CCD
Collection date	2012-02-02
Detector	RIGAKU SATURN A200
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	63.530, 65.721, 77.453
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.345 - 1.694
R-factor	0.1753
Rwork	0.173
R-free	0.21880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1iq6
RMSD bond length	0.013
RMSD bond angle	1.463
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.720
High resolution limit [Å]	1.690	4.590	1.690
Rmerge	0.073	0.020	0.926
Rmeas	0.075	0.021	0.973
Rpim	0.020	0.006	0.288
Total number of observations	503743
Number of reflections	35882
<I/σ(I)>	10.7
Completeness [%]	97.5	99.5	89.8
Redundancy	14	12.1	10.6
CC(1/2)		1.000	0.706

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	15 - 20% PEG 3350, 20% glycerol, 0.1 M Bis-Tris pH 6.0-6.5