381D
BINDING OF THE MODIFIED DAUNORUBICIN WP401 ADJACENT TO A T-G BASE PAIR INDUCES THE REVERSE WATSON-CRICK CONFORMATION: CRYSTAL STRUCTURES OF THE WP401-TGGCCG AND WP401-CGG[BR5C]CG COMPLEXES
Experimental procedure
| Temperature [K] | 123 |
| Detector technology | IMAGE PLATE |
| Collection date | 1997-07-22 |
| Detector | RIGAKU |
| Spacegroup name | P 43 2 2 |
| Unit cell lengths | 37.200, 37.200, 70.530 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 10.000 - 2.100 |
| R-factor | 0.245 |
| Rwork | 0.245 |
| R-free | 0.31800 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.960 |
| Data reduction software | bioteX (V. 1.1) |
| Data scaling software | bioteX (V. 1.1) |
| Refinement software | X-PLOR |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 37.200 |
| High resolution limit [Å] | 1.900 |
| Rmerge | 0.056 |
| Number of reflections | 3483 |
| Completeness [%] | 81.0 |
| Redundancy | 4.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 6 | 298 | pH 6.00, VAPOR DIFFUSION, temperature 298.00K |
Crystallization Reagents
| ID | crystal ID | solution ID | reagent name | concentration | details |
| 1 | 1 | 1 | WATER | ||
| 2 | 1 | 1 | BACL2 | ||
| 3 | 1 | 1 | SODIUM CACODYLATE | ||
| 4 | 1 | 1 | SPERMINE | ||
| 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 | DNA hexamer | 1.2 (mM) | single stranded |
| 2 | 1 | drop | 4 (mM) | ||
| 3 | 1 | drop | sodium cacodylate | 30 (mM) | |
| 4 | 1 | drop | spermine | 2.5 (mM) | |
| 5 | 1 | drop | drug | 1.2 (mM) | |
| 6 | 1 | drop | 2-MPD | 5 (%(v/v)) | |
| 7 | 1 | reservoir | 2-MPD | 40 (%) | 30ml |
