4OCD

In and Out the minor groove: Interaction of an AT rich-DNA with the CD27 drug

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-07-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97949
Spacegroup name	P 61 2 2
Unit cell lengths	78.013, 78.013, 91.552
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.000 - 2.100
R-factor	0.23682
Rwork	0.236
R-free	0.25103
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.024
RMSD bond angle	1.653
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.000	39.000	2.210
High resolution limit [Å]	2.100	6.640	2.100
Rmerge	0.036	0.020	0.580
Number of reflections	10091
<I/σ(I)>	30.2	74.71	3
Completeness [%]	99.8	98.22	99.84
Redundancy	11.4	10.1	6.85

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	288.15	0.25 mM DNA duplex, 0.75 mM CD27, 40 mM sodium cacodylate buffer pH 6.5, 8 mM MnCl2 , 0.5 mM spermine and 5% MPD equilibrated against a 30% MPD reservoir, VAPOR DIFFUSION, HANGING DROP, temperature 288.15 K