7MW8

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	2017-10-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.18076
Spacegroup name	P 1 21 1
Unit cell lengths	130.420, 66.719, 134.961
Unit cell angles	90.00, 116.25, 90.00

Refinement procedure

Resolution	30.040 - 1.900
R-factor	0.2458
Rwork	0.243
R-free	0.30300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2gsu
RMSD bond length	0.013
RMSD bond angle	1.679
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]	121.042	38.990	2.000
High resolution limit [Å]	1.900	6.010	1.900
Rmerge		0.074	0.596
Rmeas	0.160	0.089	0.725
Rpim	0.089	0.048	0.407
Total number of observations	449161	16701	56237
Number of reflections	155855	5315	21238
<I/σ(I)>	3.7	6.7	1.1
Completeness [%]	95.0	98.3	89.1
Redundancy	2.9	3.1	2.6

Crystallization Conditions

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