360D

STRUCTURE OF 2,5-BIS{[4-(N-ETHYLAMIDINO)PHENYL]}FURAN COMPLEXED TO 5'-D(CPGPCPGPAPAPTPTPCPGPCPG)-3'. A MINOR GROOVE DRUG COMPLEX, SHOWING PATTERNS OF GROOVE HYDRATION

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1997-07-01
Detector	RIGAKU RAXIS II
Spacegroup name	P 21 21 21
Unit cell lengths	24.240, 39.940, 65.880
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	7.000 - 1.850
R-factor	0.169 *
Rwork	0.166
R-free	0.22700 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	NDB ENTRY GDL045 (PDB: 289D)
RMSD bond length	0.009 *
RMSD bond angle	0.023 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	7.000	1.900
High resolution limit [Å]	1.850	1.854
Rmerge	0.034 *
Total number of observations	36613 *
Number of reflections	5634
<I/σ(I)>	33.18	14.67
Completeness [%]	96.2 *	80.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7	15 *	pH 7.00, VAPOR DIFFUSION, temperature 288.0K

Crystallization Reagents

ID	crystal ID	solution ID	reagent name	concentration	details
1	1	1	WATER
2	1	1	SODIUM CACODYLATE
3	1	1	SPERMINE
4	1	1	MGCL2
5	1	1	MPD
6	1	2	WATER
7	1	2	MPD

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	sodium cacodylate
2	1	drop	dodecanucleotide	3 (mM)
3	1	drop	spermine	10 (mM)
4	1	drop	drug	3 (mM)
5	1	drop		75 (mM)
6	1	drop	MPD	25 (%(v/w))
7	1	reservoir		30 (%(v/w))