6QT3

Radiation damage study on a 16mer DNA segment, structure at 12.0 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	36.888, 36.888, 162.203
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.360 - 1.800
R-factor	0.2255
Rwork	0.222
R-free	0.29140
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6qt1
RMSD bond length	0.009
RMSD bond angle	1.670
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]	31.360	31.340	1.850
High resolution limit [Å]	1.800	7.840	1.800
Rmerge	0.059	0.028	2.821
Rmeas	0.072	0.036	3.470
Rpim	0.041	0.021	1.981
Number of reflections	3891	63	187
<I/σ(I)>	5.4
Completeness [%]	92.1	96.4	56.4
Redundancy	2.9	2.6	2.5
CC(1/2)	0.997	0.997	0.153

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.