7BTN

Crystal structure of human inorganic pyrophosphatase with metal ions

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	200
Detector technology	CCD
Collection date	2018-05-17
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.987
Spacegroup name	C 2 2 21
Unit cell lengths	84.406, 89.517, 95.237
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.771 - 2.382
R-factor	0.1803
Rwork	0.179
R-free	0.21040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1m38
Data reduction software	HKL-2000
Data scaling software	xia2
Phasing software	PHASES
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.771	2.467
High resolution limit [Å]	2.382	2.382
Number of reflections	14729
<I/σ(I)>	1.71
Completeness [%]	99.6
Redundancy	1.71
CC(1/2)	0.998	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	20% PEG4000, 50mM magnesium acetate, pH 5.5