6MT1

Crystal structure of Inorganic Pyrophosphatase from Medicago truncatula (R3 crystal form)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-04-06
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9793
Spacegroup name	H 3
Unit cell lengths	81.784, 81.784, 176.935
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.890 - 1.840
R-factor	0.16547
Rwork	0.164
R-free	0.20108
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lug
RMSD bond length	0.013
RMSD bond angle	1.519
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.950
High resolution limit [Å]	1.840	1.840
Rmerge	0.045	0.870
Rmeas	0.049	0.960
Number of reflections	37764	5879
<I/σ(I)>	17.22	1.7
Completeness [%]	99.2	95.7
Redundancy	5.6	5.4
CC(1/2)	1.000	0.790

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	292	1.6% Tacsimate pH 5.0, 80 mM Na Citrate tribasic pH 5.6, 12.8% PEG 3350, 20% Glycerol Bromelain 5 ug/ml MtPPA1 7.7 mg/ml