3ONC
Bond breakage and relocation of a covalently bound bromine of IDD594 in a complex with hAR T113A mutant after moderate radiation dose
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.2 |
| Synchrotron site | BESSY |
| Beamline | 14.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-04-22 |
| Detector | RAYONIX MX-225 |
| Wavelength(s) | 0.91841 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 49.250, 66.750, 47.260 |
| Unit cell angles | 90.00, 92.41, 90.00 |
Refinement procedure
| Resolution | 10.000 - 1.060 |
| R-factor | 0.096 |
| Rwork | 0.096 |
| R-free | 0.11770 |
| Structure solution method | AB INITIO |
| RMSD bond length | 0.013 |
| RMSD bond angle | 0.028 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | SHELX |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.080 |
| High resolution limit [Å] | 1.060 | 1.060 |
| Number of reflections | 133027 | |
| <I/σ(I)> | 30.6 | 20.3 |
| Completeness [%] | 96.5 | 96.1 |
| Redundancy | 6.1 | 6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 293 | 20% PEG 6000, 120mM citrate buffer, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
