1MF5

GCATGCT Quadruplex

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]	100
Detector technology	CCD
Collection date	2002-05-19
Detector	MARRESEARCH
Wavelength(s)	0.811
Spacegroup name	C 2 2 21
Unit cell lengths	22.128, 59.215, 45.784
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.100
R-factor	0.216
Rwork	0.213
R-free	0.22400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	UDG028
RMSD bond length	0.018
RMSD bond angle	0.035
Data reduction software	XDS
Data scaling software	XDS
Phasing software	SHELX
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000 *	1.200
High resolution limit [Å]	1.100	1.100
Rmerge	0.110	0.370
Total number of observations	12514 *
Number of reflections	2803 *
<I/σ(I)>	10.96	5.24
Completeness [%]	99.3	99.4
Redundancy	7.70 *	6.64 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.6	290 *	Cobalt Hexammine, Cacodylate, MPD, NaCl, KCl, pH 6.6, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystallization Reagents

ID	crystal ID	solution ID	reagent name	concentration	details
1	1	1	Cobalt Hexammine
2	1	1	Cacodylate
3	1	1	MPD
4	1	1	NaCl
5	1	1	KCl

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	sodium cacodylate	40 (mM)
2	1	drop	cobalt hexammine	80 (mM)
3	1	drop		10 (%)
4	1	drop		800 (mM)
5	1	drop		30 (mM)
6	1	drop	DNA	1 (mM)
7	1	reservoir	MPD	30 (%)