1KD3

The Crystal Structure of r(GGUCACAGCCC)2, Thallium form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	98
Detector technology	IMAGE PLATE
Collection date	2000-05-31
Detector	RIGAKU RAXIS IIC
Wavelength(s)	1.5418
Spacegroup name	P 43
Unit cell lengths	44.232, 44.232, 49.870
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.720 - 1.800
R-factor	0.215
Rwork	0.215
R-free	0.24100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	metal free r(GGUCACAGCCC)2
RMSD bond length	0.004
RMSD bond angle	11.100 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	99.000	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.067 *	0.510
Number of reflections	9195 *
<I/σ(I)>	28.7	3.7
Completeness [%]	99.6 *	99.1 *
Redundancy	4.33 *	9.3

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	cacodylate	40 (mM)	pH6.5
2	1	reservoir	ammonium sulfate	1.4 (M)
3	1	reservoir	spermine	12 (mM)
4	1	reservoir	thallium acetate	80 (mM)
5	1	drop	protein	4 (mg/ml)
6	1	drop	Tris-HCl	10 (mM)	pH7.0
7	1	drop		5 (mM)