6TXF

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

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	2017-04-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97866
Spacegroup name	P 43 21 2
Unit cell lengths	104.978, 104.978, 195.516
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	71.510 - 2.250
R-factor	0.1974
Rwork	0.195
R-free	0.23880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6tx0
RMSD bond length	0.021
RMSD bond angle	2.095
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER (2.7.17)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	71.590	71.580	2.290
High resolution limit [Å]	2.250	6.100	2.250
Rmerge	0.122	0.083	1.216
Rmeas	0.126	0.085	1.307
Rpim	0.029	0.020	0.463
Number of reflections	51603	2930	285
<I/σ(I)>	14.5	31.5	1.8
Completeness [%]	97.8	100	80.13
Redundancy	16.83	18.56	6.84
CC(1/2)	0.998	0.997	0.673

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	0.1 M Bistris methane-HCl pH 6, 14% (w/v) PEG 3350