6XU1

Crystal structure of tetrameric human H215A-SAMHD1 (residues 109-626) with GTP, dAMPNPP and Mg

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-24
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97624
Spacegroup name	P 21 21 21
Unit cell lengths	137.369, 171.860, 179.572
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	107.300 - 2.200
R-factor	0.1776
Rwork	0.176
R-free	0.20240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6tx0
RMSD bond length	0.021
RMSD bond angle	2.092
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]	107.300	107.430	2.240
High resolution limit [Å]	2.200	5.970	2.200
Rmerge	0.181	0.066	1.047
Rmeas	0.197	0.071	1.179
Rpim	0.074	0.026	0.525
Number of reflections	212120	11293	8698
<I/σ(I)>	8.2	18	1.5
Completeness [%]	98.7	100	81.74
Redundancy	6.87	7.09	4.75
CC(1/2)	0.988	0.997	0.517

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, 0.1 M MgCl2