3CDM

Structural adaptation and conservation in quadruplex-drug recognition

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-10-07
Detector	ADSC QUANTUM 210
Wavelength(s)	0.9785
Spacegroup name	P 1 21 1
Unit cell lengths	39.575, 43.084, 56.937
Unit cell angles	90.00, 103.58, 90.00

Refinement procedure

Resolution	10.000 - 2.100
R-factor	0.23409
Rwork	0.234
R-free	0.29491
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1kf1
RMSD bond length	0.019
RMSD bond angle	2.804
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	PHASER
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.690	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.036	0.116
Number of reflections	10055
<I/σ(I)>	17.9	6.4
Completeness [%]	91.0	95.9
Redundancy	2.86	2.94

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	283	333mM ammonium sulfate, 10mM magnesium chloride, 50mM sodium chloride, 50mM potassium chloride, 50mM potassium cacodylate pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 283K

Crystallization Reagents

ID	crystal ID	solution ID	reagent name	concentration	details
1	1	1	ammonium sulphate
10	1	2	potassium chloride
11	1	2	potassium cacodylate
12	1	2	HOH
2	1	1	magnesium chloride
3	1	1	sodium chloride
4	1	1	potassium chloride
5	1	1	potassium cacodylate
6	1	1	HOH
7	1	2	ammonium sulphate
8	1	2	magnesium chloride
9	1	2	sodium chloride