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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 typeROTATING ANODE
Source detailsRIGAKU
Temperature [K]100
Detector technologyIMAGE PLATE
Collection date1997-07-01
DetectorRIGAKU RAXIS II
Spacegroup nameP 21 21 21
Unit cell lengths24.240, 39.940, 65.880
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution7.000 - 1.850
R-factor0.169

*

Rwork0.166
R-free0.22700

*

Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)NDB ENTRY GDL045 (PDB: 289D)
RMSD bond length0.009

*

RMSD bond angle0.023

*

Data reduction softwareDENZO
Data scaling softwareSCALEPACK
Refinement softwareSHELXL-97
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]7.0001.900
High resolution limit [Å]1.8501.854
Rmerge0.034

*

Total number of observations36613

*

Number of reflections5634
<I/σ(I)>33.1814.67
Completeness [%]96.2

*

80.7
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1Vapor diffusion, hanging drop

*

715

*

pH 7.00, VAPOR DIFFUSION, temperature 288.0K
Crystallization Reagents
IDcrystal IDsolution IDreagent nameconcentrationdetails
111WATER
211SODIUM CACODYLATE
311SPERMINE
411MGCL2
511MPD
612WATER
712MPD
Crystallization Reagents in Literatures
IDcrystal IDsolutionreagent nameconcentration (unit)details
11dropsodium cacodylate
21dropdodecanucleotide3 (mM)
31dropspermine10 (mM)
41dropdrug3 (mM)
51drop75 (mM)
61dropMPD25 (%(v/w))
71reservoir30 (%(v/w))

217705

PDB entries from 2024-03-27

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