7N1S

Crystal Structure Analysis of Xac Nucleotide Pyrophosphatase/Phosphodiesterase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 21 21 21
Unit cell lengths	65.204, 77.712, 129.292
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.610 - 2.000
R-factor	0.2161
Rwork	0.214
R-free	0.25650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2gsu
RMSD bond length	0.014
RMSD bond angle	1.645
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	66.606	38.856	2.110
High resolution limit [Å]	2.000	6.320	2.000
Rmerge		0.034	1.192
Rmeas	0.109	0.038	1.285
Rpim	0.041	0.015	0.473
Total number of observations	328450	10580	46947
Number of reflections	45218	1576	6528
<I/σ(I)>	9.7	29.3	1.8
Completeness [%]	100.0	99.6	100
Redundancy	7.3	6.7	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	PEG 3350, bis-tris