6CM2

SAMHD1 HD domain bound to decitabine triphosphate

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	2016-08-17
Detector	PSI PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	87.492, 146.536, 98.552
Unit cell angles	90.00, 114.61, 90.00

Refinement procedure

Resolution	50.000 - 2.140
R-factor	0.17614
Rwork	0.174
R-free	0.22534
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bzb
RMSD bond length	0.016
RMSD bond angle	1.860
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.180
High resolution limit [Å]	2.140	2.140
Rmerge	0.132
Number of reflections	125515
<I/σ(I)>	9.3	0.88
Completeness [%]	98.9
Redundancy	4.1
CC(1/2)	0.993	0.175

Crystallization Conditions

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