8J7Q

The active site mutant of human inorganic pyrophosphatase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	CCD
Collection date	2020-04-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9793
Spacegroup name	C 2 2 21
Unit cell lengths	83.354, 90.765, 94.998
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.080 - 1.690
R-factor	0.217
Rwork	0.215
R-free	0.24560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond angle	5.908
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.080	1.752
High resolution limit [Å]	1.690	1.690
Number of reflections	39785	2248
<I/σ(I)>	11.97
Completeness [%]	95.3
Redundancy	12.5
CC(1/2)	0.999	0.018

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		289	0.2 M (NH4)2SO4, 20% PEG8000, 100 mM MES PH6.0