4TO4

Structure basis of cellular dNTP regulation, SAMHD1-GTP-dGTP-dCTP complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2014-02-10
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9792
Spacegroup name	P 1 21 1
Unit cell lengths	86.712, 145.843, 98.654
Unit cell angles	90.00, 114.75, 90.00

Refinement procedure

Resolution	50.000 - 2.100
R-factor	0.198
Rwork	0.197
R-free	0.22530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bzb
RMSD bond length	0.014
RMSD bond angle	1.617
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]	50.000	50.000	2.140
High resolution limit [Å]	2.100	5.700	2.100
Rmerge	0.122	0.086	0.839
Total number of observations	475194
Number of reflections	128708
<I/σ(I)>	9.7		1
Completeness [%]	99.9	98.9	100
Redundancy	3.7	3.7	3.3

Crystallization Conditions

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