6B9V

Crystal Structure of a New Diphosphatase from the PhnP Family

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2016-07-25
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9786
Spacegroup name	C 1 2 1
Unit cell lengths	125.780, 41.364, 96.034
Unit cell angles	90.00, 95.20, 90.00

Refinement procedure

Resolution	39.280 - 1.880
R-factor	0.161
Rwork	0.159
R-free	0.19600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3py6
RMSD bond length	0.008
RMSD bond angle	1.150
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.280	1.950
High resolution limit [Å]	1.880	1.880
Rmerge	0.068	0.579
Rmeas	0.073
Number of reflections	40298	3875
<I/σ(I)>	21.96	3.67
Completeness [%]	99.6	96.97
Redundancy	7.4	7.1
CC(1/2)	0.999	0.892

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	100 mM CHES pH 9.5, 30% PEG-3000