454D

INTERCALATION AND MAJOR GROOVE RECOGNITION IN THE 1.2 A RESOLUTION CRYSTAL STRUCTURE OF RH[ME2TRIEN]PHI BOUND TO 5'-G(5IU)TGCAAC-3'

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	103
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS IV
Spacegroup name	C 1 2 1
Unit cell lengths	94.740, 23.980, 96.520
Unit cell angles	90.00, 93.24, 90.00

Refinement procedure

Resolution	17.000 - 1.200
R-factor	0.17
Rwork	0.170
R-free	0.21000
Structure solution method	SIRAS
Starting model (for MR)	INITIAL MODEL OBTAINED BY SIRAS WITH 10 IODINE POSITIONS
RMSD bond length	0.018 *
RMSD bond angle	1.200 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	17.000	1.300
High resolution limit [Å]	1.200	1.200
Rmerge	0.068	0.278
Total number of observations	360925 *
Number of reflections	122830
<I/σ(I)>	25
Completeness [%]	92.5	88.2
Redundancy	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	4 *	MPD, CALCIUM ACETATE, SODIUM CACODYLATE, PH 7.0, VAPOR DIFFUSION, SITTING DROP at 277 K, temperature 277.0K
1	VAPOR DIFFUSION, SITTING DROP	7	4 *	MPD, CALCIUM ACETATE, SODIUM CACODYLATE, PH 7.0, VAPOR DIFFUSION, SITTING DROP at 277 K, temperature 277.0K

Crystallization Reagents

ID	crystal ID	solution ID	reagent name	concentration	details
1	1	1	CALCIUM ACETATE
2	1	1	SODIUM CACODYLATE
3	1	1	MPD
4	1	2	MPD

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	oligonucleotide	1 (mM)	double strand
2	1	drop	Rh(Me2trien)phi3+	1.7 (mM)
3	1	drop	calcium acetate	50 (mM)
4	1	drop	sodium cacodylate	5 (mM)
5	1	drop	MPD	10 (%)
6	1	reservoir	MPD	20 (%)