5HNF

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	2015-06-10
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.00004
Spacegroup name	C 1 2 1
Unit cell lengths	165.723, 59.278, 44.048
Unit cell angles	90.00, 94.20, 90.00

Refinement procedure

Resolution	43.930 - 1.546
R-factor	0.1719
Rwork	0.171
R-free	0.19550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2vla
RMSD bond length	0.011
RMSD bond angle	1.236
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]	43.930	1.640
High resolution limit [Å]	1.546	1.550
Rmerge	0.046	0.375
Number of reflections	61076
<I/σ(I)>	16.7	3.03
Completeness [%]	98.0	95.1
Redundancy	3.17	3.12
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	Ammonium citrate, PEG 3350