6TXA

Crystal structure of tetrameric human D137N-SAMHD1 (residues 109-626) with XTP, dGMPNPP and Mg

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-02-09
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.96861
Spacegroup name	P 1 21 1
Unit cell lengths	97.782, 172.897, 275.886
Unit cell angles	90.00, 95.20, 90.00

Refinement procedure

Resolution	146.243 - 2.853
R-factor	0.1953
Rwork	0.194
R-free	0.21180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6tx0
RMSD bond length	0.011
RMSD bond angle	1.535
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.7.17)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	146.334	146.334	3.201
High resolution limit [Å]	2.850	8.918	2.853
Rmerge	0.186	0.049	0.577
Rmeas	0.220	0.058	0.684
Rpim	0.117	0.031	0.364
Number of reflections	140978	7047	7049
<I/σ(I)>	4	10.4	1.5
Completeness [%]	94.3	99.3	67.3
Redundancy	3.5	3.3	3.4
CC(1/2)	0.980	0.996	0.729

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	0.1 M Bistris methane-HCl pH 6, 15% (w/v) PEG 3350, 0.15 M Li2SO4.