1XCS

structure of oligonucleotide/drug complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X11
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X11
Temperature [K]	120
Wavelength(s)	0.80000
Spacegroup name	C 2 2 2
Unit cell lengths	28.659, 53.473, 40.691
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.820 - 1.400
R-factor	0.19882
Rwork	0.193
R-free	0.25091
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	2.147
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.820	1.450
High resolution limit [Å]	1.400	1.400
Number of reflections	6152

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	MPD, barium chloride, cobalt chloride, drug, pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents

ID	crystal ID	solution ID	reagent name	concentration	details
1	1	1	MPD
2	1	1	barium chloride
3	1	1	cobalt chloride
4	1	1	drug
5	1	2	MPD
6	1	2	barium chloride
7	1	2	cobalt chloride
8	1	2	drug