4ZWG

Crystal structure of the GTP-dATP-bound catalytic core of SAMHD1 phosphomimetic T592E mutant

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	2014-06-07
Detector	PSI PILATUS 6M
Wavelength(s)	0.9792
Spacegroup name	P 1 21 1
Unit cell lengths	79.720, 136.970, 95.843
Unit cell angles	90.00, 113.96, 90.00

Refinement procedure

Resolution	50.000 - 2.300
R-factor	0.2085
Rwork	0.205
R-free	0.24600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bzb
RMSD bond length	0.012
RMSD bond angle	1.625
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

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	0.174	0.056
Rmeas	0.188	0.067
Rpim	0.119	0.035	0.711
Total number of observations	277496
Number of reflections	82062
<I/σ(I)>	5.2
Completeness [%]	98.4	98.2	97.6
Redundancy	3.4	3.4	3.2
CC(1/2)		0.996	0.222

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	7.4	298	SPG buffer, PEG 1500