3C2J
Crystal structure analysis of trioxacarcin A covalently bound to d(AACCGGTT)
Experimental procedure
| Experimental method | MAD |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.2 |
| Synchrotron site | BESSY |
| Beamline | 14.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-08-08 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.92039, 0.92032, 0.92047 |
| Spacegroup name | P 41 2 2 |
| Unit cell lengths | 37.600, 37.600, 91.620 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 25.530 - 1.780 |
| R-factor | 0.222 |
| Rwork | 0.220 |
| R-free | 0.26500 |
| Structure solution method | MAD |
| RMSD bond length | 0.016 |
| RMSD bond angle | 2.490 |
| Data reduction software | HKL-2000 |
| Data scaling software | SADABS |
| Phasing software | SHELXDE |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 37.600 | 1.760 |
| High resolution limit [Å] | 1.670 | 1.670 |
| Rmerge | 0.039 | 0.640 |
| Number of reflections | 8225 | |
| <I/σ(I)> | 27.81 | 2.92 |
| Completeness [%] | 99.0 | 94.7 |
| Redundancy | 12.5 | 8.98 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | hanging drop | 7 | 313 | tri-ammoniumcitrate, DMSO, pH 7.0, hanging drop, temperature 313K |
Crystallization Reagents
| ID | crystal ID | solution ID | reagent name | concentration | details |
| 1 | 1 | 1 | tri-ammoniumcitrate | ||
| 2 | 1 | 1 | DMSO | ||
| 3 | 1 | 1 | HOH | ||
| 4 | 1 | 2 | tri-ammoniumcitrate | ||
| 5 | 1 | 2 | DMSO | ||
| 6 | 1 | 2 | HOH |
