5HLT

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	2014-12-19
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.000010
Spacegroup name	P 21 21 21
Unit cell lengths	77.870, 85.503, 115.905
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.491 - 2.672
R-factor	0.203
Rwork	0.201
R-free	0.24360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2vla
RMSD bond length	0.003
RMSD bond angle	0.609
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.491	2.830
High resolution limit [Å]	2.672	2.672
Number of reflections	40071
<I/σ(I)>	12.89	1.7
Completeness [%]	94.5	89.5
Redundancy	1.79	1.71
CC(1/2)	0.998

Crystallization Conditions

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