6C45

Crystal structure of human inorganic pyrophosphatase in the P212121 space group

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2017-07-22
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0,987
Spacegroup name	P 21 21 21
Unit cell lengths	50.250, 136.940, 216.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.280 - 2.388
R-factor	0.195
Rwork	0.193
R-free	0.25110
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	1.248
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	84.931	84.931	2.520
High resolution limit [Å]	2.388	7.550	2.390
Rmerge		0.056	0.687
Rmeas	0.136	0.065	0.801
Rpim	0.064	0.031	0.401
Total number of observations	269611	8656	35873
Number of reflections	60497	2109	8687
<I/σ(I)>	8.2	16.1	2.2
Completeness [%]	99.9	98.9	99.5
Redundancy	4.5	4.1	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	20% PEG3350, 100 mM Bis-Tris, pH 7.5, 200 mM potassium bromide, 10% v/v glycerol