6MT2

Crystal structure of Inorganic Pyrophosphatase from Medicago truncatula (I23 crystal form)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2016-12-11
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0000
Spacegroup name	I 2 3
Unit cell lengths	235.202, 235.202, 235.202
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.010 - 2.890
R-factor	0.17278
Rwork	0.172
R-free	0.19529
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lug
RMSD bond length	0.010
RMSD bond angle	1.460
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.070
High resolution limit [Å]	2.890	2.890
Rmerge	0.140	1.700
Rmeas	0.140	1.800
Number of reflections	48141	7620
<I/σ(I)>	23.4	1.9
Completeness [%]	99.7	98.2
Redundancy	16	15
CC(1/2)	1.000	0.650

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	292	4% Tacsimate pH 6.0, 12% PEG 3350 crystal after 3 months 20% Ethylene glycol as cryoprotectant MtPPA1 at 16.3 mg/ml