4TO0

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-02-20
Detector	PSI PILATUS 6M
Wavelength(s)	0.9792
Spacegroup name	P 1 21 1
Unit cell lengths	81.418, 141.329, 97.519
Unit cell angles	90.00, 114.58, 90.00

Refinement procedure

Resolution	50.000 - 2.300
R-factor	0.1926
Rwork	0.191
R-free	0.22170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bzb
RMSD bond length	0.013
RMSD bond angle	1.583
Data reduction software	HKL-2000
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.340
High resolution limit [Å]	2.300	6.240	2.300
Rmerge	0.115	0.076
Total number of observations	279499
Number of reflections	87303
<I/σ(I)>	8.6
Completeness [%]	98.5	98.5	97.6
Redundancy	3.2	3.4	2.8

Crystallization Conditions

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