3FT6
Crystal Structure of Proflavine in Complex with a DNA hexamer duplex
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X25 |
| Synchrotron site | NSLS |
| Beamline | X25 |
| Detector technology | CCD |
| Collection date | 2007-08-13 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 65 |
| Unit cell lengths | 24.563, 24.563, 78.276 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 20.530 - 1.120 |
| R-factor | 0.18811 |
| Rwork | 0.184 |
| R-free | 0.21929 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1Z3F (DNA only) |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.732 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | CNS |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 21.270 | 1.140 |
| High resolution limit [Å] | 1.100 | 1.100 |
| Number of reflections | 10189 | |
| <I/σ(I)> | 44.8 | 1.75 |
| Completeness [%] | 93.4 | 52.4 |
| Redundancy | 9.1 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | HEPES, Cobalt Hexamine, MPD, PEG1000, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293.0K |
Crystallization Reagents
| ID | crystal ID | solution ID | reagent name | concentration | details |
| 1 | 1 | 1 | HEPES | ||
| 2 | 1 | 1 | MPD | ||
| 3 | 1 | 1 | PEG1000 | ||
| 4 | 1 | 1 | Cobalt Hexamine | ||
| 5 | 1 | 2 | HEPES | ||
| 6 | 1 | 2 | Cobalt Hexamine | ||
| 7 | 1 | 2 | MPD | ||
| 8 | 1 | 2 | PEG1000 |
