1FN1
CRYSTAL STRUCTURE OF 9-AMINO-(N-(2-DIMETHYLAMINO)BUTYL)ACRIDINE-4-CARBOXAMIDE BOUND TO D(CG(5BR)UACG)2
Experimental procedure
| Experimental method | MAD |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 14-BM-D |
| Synchrotron site | APS |
| Beamline | 14-BM-D |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 1999-04-29 |
| Detector | ADSC QUANTUM 1 |
| Spacegroup name | C 2 2 2 |
| Unit cell lengths | 28.880, 53.168, 40.416 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.000 - 1.600 |
| R-factor | 0.23 |
| Rwork | 0.230 |
| R-free | 0.24000 |
| Structure solution method | MAD |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.025 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 1.660 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.029 | 0.075 |
| Number of reflections | 4345 | |
| <I/σ(I)> | 37 | 9.1 |
| Completeness [%] | 98.1 | 95 |
| Redundancy | 5 | 1.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion, sitting drop * | 6.5 | 285 | MPD, sodium cacodylate, magnesium acetate, cobalt(II) chloride, spermine, pH 6.5, VAPOR DIFFUSION, temperature 285K |
Crystallization Reagents
| ID | crystal ID | solution ID | reagent name | concentration | details |
| 1 | 1 | 1 | sodium cacodylate | ||
| 2 | 1 | 1 | magnesium acetate | ||
| 3 | 1 | 1 | CoCl2 | ||
| 4 | 1 | 1 | spermine | ||
| 5 | 1 | 1 | MPD | ||
| 6 | 1 | 2 | MPD |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | 20 (mM) | ||
| 2 | 1 | drop | DNA | 0.5 (mM) | double-stranded conc. |
| 3 | 1 | drop | magnesium acetate | 3 (mM) | |
| 4 | 1 | drop | 0.5 (mM) | ||
| 5 | 1 | drop | spermine | 4.5 (mM) | |
| 6 | 1 | drop | 9-aminobutyl-DACA | 1 (mM) | |
| 7 | 1 | drop | MPD | 7 (%) | |
| 8 | 1 | reservoir | MPD | 35 (%) |
