8SV3

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	2018-12-08
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 1 21 1
Unit cell lengths	36.983, 89.000, 72.566
Unit cell angles	90.00, 100.44, 90.00

Refinement procedure

Resolution	44.540 - 1.510
R-factor	0.17858
Rwork	0.177
R-free	0.20968
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.901
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.560
High resolution limit [Å]	1.510	3.250	1.510
Rmerge	0.053	0.037	0.370
Rmeas	0.060	0.042	0.429
Rpim	0.028	0.020	0.214
Total number of observations	327633
Number of reflections	72096	7318	7145
<I/σ(I)>	12.3
Completeness [%]	100.0	99.9	99.8
Redundancy	4.5	4.6	3.9
CC(1/2)	0.996	0.997	0.857

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	291	2 M Ammonium Sulphate