4WR2

Crystal structure of a putative pyrimidine-specific ribonucleoside hydrolase (RihA) Protein from Shewanella loihica PV-4 (SHEW_0697, Target PSI-029635) with divalent cation and PEG 400 bound at the active site

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-17
Detector	RAYONIX MX225HE
Wavelength(s)	0.97931
Spacegroup name	I 2 2 2
Unit cell lengths	60.078, 115.047, 141.640
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.767 - 1.700
R-factor	0.1572
Rwork	0.157
R-free	0.17130
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	1.312
Data scaling software	SCALEPACK (HKL data processing system Version 1.99.2)
Phasing software	PHENIX (1.9-1692)
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.760
High resolution limit [Å]	1.700	3.660	1.700
Rmerge	0.078	0.038	0.970
Total number of observations	803260
Number of reflections	104560
<I/σ(I)>	8.6
Completeness [%]	99.5	98.1	99.2
Redundancy	7.7	7.6	7.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	298	Protein (18.02 mg/ml, 20 mM HEPES pH 7.5, 150 mM Sodium Chloride, 5% v/v Glycerol, 5 mM DTT) was combined with an equal volume of Reservoir (100 mM Sodium Citrate pH 5.5, 40% PEG 600), Cryoprotection (100 mM Sodium Citrate pH 5.5, 40% PEG 600)