5LS0

Crystal structure of Inorganic Pyrophosphatase PPA1 from Arabidopsis thaliana

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2013-07-28
Detector	RAYONIX MX-225
Wavelength(s)	0.91814
Spacegroup name	H 3
Unit cell lengths	81.130, 81.130, 174.660
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.407 - 1.830
R-factor	0.1548
Rwork	0.154
R-free	0.19030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lug
RMSD bond length	0.011
RMSD bond angle	1.264
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.564	40.564	1.900
High resolution limit [Å]	1.790	5.340	1.790
Rmerge	0.054	0.019	1.087
Number of reflections	40001
<I/σ(I)>	21.92	77.09	1.9
Completeness [%]	99.7	99.5	99
Redundancy	6.5		6.3
CC(1/2)	1.000	1.000	0.751

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	292	0.07 M bicine, 7% (w/v) PEG 6000, pH 9.0, VAPOR DIFFUSION, HANGING DROP