3RK0

X-ray crystal Structure of the putative N-type ATP pyrophosphatase (PF0828) in complex with AMP from Pyrococcus furiosus, Northeast Structural Genomics Consortium Target PfR23

Replaces:  3H7E

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4C
Synchrotron site	NSLS
Beamline	X4C
Temperature [K]	100
Detector technology	CCD
Collection date	2008-07-31
Detector	MAR CCD 165 mm
Wavelength(s)	0.97915
Spacegroup name	P 41 21 2
Unit cell lengths	85.201, 85.201, 74.249
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.940 - 2.400
R-factor	0.229
Rwork	0.229
R-free	0.27800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3rjz
RMSD bond length	0.007
RMSD bond angle	1.000
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	COMO
Refinement software	CNS (1.2 & XtalView)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.070	0.362
Number of reflections	20390
<I/σ(I)>	46.8	8.2
Completeness [%]	99.7	100
Redundancy	15	15.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	micro batch under oil	7.5	291	Protein solution: 10 mM Tris (pH 7.5), 100 mM sodium chloride, 5 mM DTT, 0.02% NaN3, and 10mM dephospho-coenzyme A. Reservoir solution: 20% (w/v) PEG3350 and 200mM magnesium formate., micro batch under oil, temperature 291K