1KD5

The Crystal Structure of r(GGUCACAGCCC)2 metal free form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X8C
Synchrotron site	NSLS
Beamline	X8C
Temperature [K]	98
Detector technology	CCD
Collection date	2000-08-20
Detector	ADSC QUANTUM 4
Wavelength(s)	1.000
Spacegroup name	P 43
Unit cell lengths	45.388, 45.388, 51.499
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	5.000 - 1.580
R-factor	0.1714
Rwork	0.171
R-free	0.22800 *
Structure solution method	SIRAS
RMSD bond length	0.013
RMSD bond angle	1.900 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHARP
Refinement software	SHELXL

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	1.670
High resolution limit [Å]	1.580	1.580
Rmerge	0.058	0.558
Number of reflections	13635 *
<I/σ(I)>	17.7	1.7
Completeness [%]	95.6	91.7
Redundancy	12.1 *	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	7 *	293	50 mM tris HCl (pH 6.4), 1.4 M (NH4)2SO4, 20 mM MgCl2, 18 mM spermine, neomycin B, pH 6.4, VAPOR DIFFUSION, HANGING DROP at 293K

Crystallization Reagents

ID	crystal ID	solution ID	reagent name	concentration	details
1	1	1	tris HCl
2	1	1	(NH4)2SO4
3	1	1	MgCl2
4	1	1	spermine
5	1	1	neomycin B
6	1	2	tris HCl
7	1	2	(NH4)2SO4
8	1	2	MgCl2
9	1	2	spermine

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	Tris-HCl	50 (mM)	pH6.4
2	1	reservoir	ammonium sulfate	1.4 (M)
3	1	reservoir		20 (mM)
4	1	reservoir		18 (mM)
5	1	drop	protein	4 (mg/ml)
6	1	drop	Tris-HCl	10 (mM)	pH7.0
7	1	drop		5 (mM)