6TXE

Crystal structure of tetrameric human wt-SAMHD1 (residues 109-626) with GTP, dATP, dTMPNPP and Mg

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-12
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97950
Spacegroup name	P 1 21 1
Unit cell lengths	97.482, 172.232, 275.271
Unit cell angles	90.00, 95.31, 90.00

Refinement procedure

Resolution	91.220 - 3.190
R-factor	0.2196
Rwork	0.218
R-free	0.25180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6txa
RMSD bond length	0.010
RMSD bond angle	1.411
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]	91.364	91.364	3.630
High resolution limit [Å]	3.186	10.672	3.186
Rmerge	0.433	0.080	1.161
Rmeas	0.467	0.087	1.257
Rpim	0.175	0.033	0.476
Number of reflections	80315	4014	4016
<I/σ(I)>	4.7	16.1	1.7
Completeness [%]	91.4	96.7	76.2
Redundancy	7	6.8	6.7
CC(1/2)	0.960	0.996	0.668

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	0.1 M Bistris methane-HCl pH 6, 19% (w/v) PEG 3350, 0.15 M Li2SO4