4GO3

Crystal structure of PnpE from Pseudomonas sp. WBC-3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2010-03-16
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9792
Spacegroup name	P 1 21 1
Unit cell lengths	83.531, 144.252, 138.288
Unit cell angles	90.00, 93.59, 90.00

Refinement procedure

Resolution	41.684 - 2.704
R-factor	0.2238
Rwork	0.223
R-free	0.23670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1a4v
RMSD bond length	0.020
RMSD bond angle	1.499
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.6.4_486))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.800
High resolution limit [Å]	2.000	5.810	2.700
Rmerge	0.086	0.053	0.312
Number of reflections	86090
<I/σ(I)>	14.5	25.1	3.6
Completeness [%]	96.8	99.8	92.2
Redundancy	3.6	3.8	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	20% PEG 3350, 0.2M potassium nitrate, VAPOR DIFFUSION, HANGING DROP, temperature 293K