5HNH

Crystal structure of pyrene- and phenanthrene-modified DNA in complex with the BpuJ1 endonuclease binding domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-10-23
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.00004
Spacegroup name	P 21 21 2
Unit cell lengths	59.666, 164.402, 44.033
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.287 - 1.876
R-factor	0.1707
Rwork	0.169
R-free	0.19950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2vla
RMSD bond length	0.009
RMSD bond angle	1.028
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.287	1.990
High resolution limit [Å]	1.876	1.880
Rmerge	0.047	0.560
Number of reflections	35505
<I/σ(I)>	14.14	1.93
Completeness [%]	97.3	90.8
Redundancy	3.26	3.17
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	291	Tacsimate, PEG 3350