3Q5V

The structure of inorganic pyrophosphatase from Thermococcus Thioreducens in complex with magnesium and sulfate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2008-09-15
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.00
Spacegroup name	H 3 2
Unit cell lengths	114.490, 114.490, 148.600
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.028 - 1.290
R-factor	0.1219
Rwork	0.120
R-free	0.15520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ude
RMSD bond length	0.010
RMSD bond angle	1.351
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	PHENIX (1.6.4_486)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.310
High resolution limit [Å]	1.260	2.710	1.260
Rmerge	0.058	0.051	0.256
Number of reflections	85157
<I/σ(I)>	27.7
Completeness [%]	84.6	99.4	14.6
Redundancy	8.7	10.9	1.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	298	Tris, Bicine, NaCl, magnesium sulfate, PEG MME 550, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K