3QSC

The first crystal structure of a human telomeric G-quadruplex DNA bound to a metal-containing ligand (a copper complex)

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	105
Detector technology	CCD
Collection date	2010-10-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.90740, 0.92060, 0.92110
Spacegroup name	C 2 2 2
Unit cell lengths	43.753, 54.786, 33.430
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.000 - 2.400
R-factor	0.2142
Rwork	0.213
R-free	0.23430
Structure solution method	MAD
Starting model (for MR)	1k8p
RMSD bond length	0.011
RMSD bond angle	1.559
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	SHELX
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	21.188	21.876	2.380
High resolution limit [Å]	2.254	7.130	2.250
Rmerge		0.031	0.095
Total number of observations		220	701
Number of reflections	2020
<I/σ(I)>	24.9	18.5	8.1
Completeness [%]	98.2	90.2	91.5
Redundancy	3.8	3.1	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293.15	Initial conditions were 0.6 mM quadruplex DNA, 0.6 mM ligand, 0.4% PEG 2000 (w/v), 100mM potassium chloride, 100mM sodium chloride, 100mM lithium sulphate, 20mM potassium cacodylate, equilibrated against a reservoir well solution of 60% PEG 2000 (w/v), pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293.15K