1L1H

Crystal Structure of the Quadruplex DNA-Drug Complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	110
Detector technology	IMAGE PLATE
Collection date	2002-02-06
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	55.451, 42.736, 26.926
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.750
R-factor	0.1438
Rwork	0.139
R-free	0.22450 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jpq
RMSD bond length	0.020 *
RMSD bond angle	0.040 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	EPMR
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	10.000	1.810
High resolution limit [Å]	1.750	1.750
Rmerge	0.058	0.109
Total number of observations	24883 *
Number of reflections	6540 *
<I/σ(I)>		13.8
Completeness [%]	94.0	96.2 *
Redundancy	3.8 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7 *	12 *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	MPD	5 (%(w/v))
2	1	drop		10 (mM)
3	1	drop	spermine	1.6 (mM)
4	1	drop	DNA	0.5 (mM)
5	1	drop	ligand	1 (mM)
6	1	drop	potassium cacodylate	20 (mM)	pH7.0
7	1	reservoir	MPD	30 (%(w/v))
8	1	reservoir		20 (mM)