3TY2

Structure of a 5'-nucleotidase (surE) from Coxiella burnetii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2011-09-20
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	77.331, 95.953, 69.060
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.402 - 1.885
R-factor	0.2014
Rwork	0.199
R-free	0.24430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2v4n
RMSD bond length	0.005
RMSD bond angle	0.931
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.7_650)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.930
High resolution limit [Å]	1.885	5.160	1.885
Rmerge	0.041	0.029	0.263
Number of reflections	40897
<I/σ(I)>	15.8
Completeness [%]	97.7	99.6	78.4
Redundancy	5.6	9.9	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	295	0.1M Tris, 0.05M Lithium sulfate, 50% PEG 200, pH 7.0, vapor diffusion, sitting drop, temperature 295K