4LUG

Crystal structure of Inorganic Pyrophosphatase PPA1 from Arabidopsis thaliana

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-11-17
Detector	RAYONIX MX-225
Wavelength(s)	0.91841
Spacegroup name	H 3
Unit cell lengths	82.020, 82.020, 175.080
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.010 - 1.930
R-factor	0.1568
Rwork	0.155
R-free	0.19960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1twl
RMSD bond length	0.019
RMSD bond angle	1.396
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.5.2)
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.010	41.000	2.050
High resolution limit [Å]	1.930	5.740	1.930
Rmerge	0.043	0.017	0.598
Rmeas		0.020	0.710
Number of reflections	32974	1254	5274
<I/σ(I)>	18.76	59.02	2.04
Completeness [%]	99.7	99.2	98.5
Redundancy	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	292	0.1M succinic acid, 15%(w/v) PEG 3350, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 292.0K