4TO3

Structural basis of cellular dNTP regulation, SAMHD1-dGTP-dGTP-dCTP complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-09-29
Detector	PSI PILATUS 6M
Wavelength(s)	1.1
Spacegroup name	P 1 21 1
Unit cell lengths	86.411, 146.032, 98.106
Unit cell angles	90.00, 114.52, 90.00

Refinement procedure

Resolution	40.000 - 2.200
R-factor	0.1699
Rwork	0.168
R-free	0.20370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bzb
RMSD bond length	0.015
RMSD bond angle	1.704
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	2.240
High resolution limit [Å]	2.200	5.970	2.200
Rmerge	0.083	0.056	0.694
Number of reflections	109505
<I/σ(I)>	9.4		1
Completeness [%]	96.8	99.1	93.6
Redundancy	3.7	3.7	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		298	SPG buffer, PEG 1500