4TO1

Structure basis of cellular dNTP regulation, SAMHD1-GTP-dATP/dCTP-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	86.204, 141.586, 98.187
Unit cell angles	90.00, 115.79, 90.00

Refinement procedure

Resolution	50.000 - 2.550
R-factor	0.2216
Rwork	0.221
R-free	0.23520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bzb
RMSD bond length	0.011
RMSD bond angle	1.456
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	2.590
High resolution limit [Å]	2.550	6.920	2.550
Rmerge	0.161	0.095
Total number of observations	186998
Number of reflections	67073
<I/σ(I)>	10.9
Completeness [%]	96.8	89.5	97.5
Redundancy	2.8	2.9	2.7

Crystallization Conditions

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