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)) |