8SV4

7-Deazapurines and 5-Halogenpyrimidine DNA duplex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2017-11-19
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97857
Spacegroup name	P 62
Unit cell lengths	92.539, 92.539, 78.896
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	27.600 - 2.300
R-factor	0.21599
Rwork	0.214
R-free	0.25355
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.567
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0218)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.600	27.600	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge		0.051	1.471
Rmeas	0.166	0.053	1.557
Rpim	0.044	0.014	0.485
Number of reflections	17002	1764	1573
<I/σ(I)>	4.2
Completeness [%]	98.9	100	90.8
Redundancy	13.8	14.8	7.1
CC(1/2)		0.999	0.595

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	291	0.2 M Ammonium Sulfate, 0.1 M Sodium acetate trihydrate and 25% (w/v) PEG 4000