8CMM

Re-pairing DNA - binding of a ruthenium phi complex to a double mismatch

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-01-23
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.8260
Spacegroup name	I 21 21 21
Unit cell lengths	31.395, 48.645, 54.192
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.200 - 0.900
R-factor	0.137
Rwork	0.136
R-free	0.15940
Structure solution method	SAD
RMSD bond length	0.013
RMSD bond angle	2.078
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	SHELX
Refinement software	REFMAC (5.8.0415)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.200	0.920
High resolution limit [Å]	0.900	0.900
Rmerge	0.044	2.061
Rmeas	0.046	2.233
Rpim	0.013	0.834
Total number of observations		4660
Number of reflections	28800	718
<I/σ(I)>	19	0.3
Completeness [%]	92.5
Redundancy	12.1	6.5
CC(1/2)	0.999	0.294

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	0.01M MgCl2 hexahydrate, 0.05M HEPES sodium, and 4M LiCl