6QT1

Radiation damage study on a 16mer DNA segment, structure at 0.48 MGy dose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9686
Spacegroup name	H 3 2
Unit cell lengths	36.823, 36.823, 161.926
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.290 - 1.800
R-factor	0.2212
Rwork	0.220
R-free	0.25550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1sgs
RMSD bond length	0.011
RMSD bond angle	1.914
Data reduction software	DIALS
Data scaling software	Aimless (0.7.3)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.290	31.290	1.850
High resolution limit [Å]	1.800	7.840	1.800
Rmerge	0.044	0.033	0.779
Rmeas	0.053	0.041	0.959
Rpim	0.030	0.024	0.549
Number of reflections	3861	64	189
<I/σ(I)>	9.4
Completeness [%]	92.1	96.7	59
Redundancy	2.9	2.5	2.5
CC(1/2)	0.998	0.996	0.608

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.6	292	2 microliter 1.5 mM DNA solution (5mM HEPES pH 6.6) plus 2 microliter 10 mM HEPES pH 6.6 plus 4 microliter reservoir solution, against a reservoir of 1 ml 34% PEG200, 600 mM CaCl2 and 10 mM HEPES pH 8.6.