3ONB
Bond breakage and relocation of a covalently bound bromine of IDD594 in a complex with hAR T113A mutant after extensive radiation dose
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06DA |
| Synchrotron site | SLS |
| Beamline | X06DA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-02-03 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 49.080, 66.510, 47.140 |
| Unit cell angles | 90.00, 92.39, 90.00 |
Refinement procedure
| Resolution | 10.000 - 1.450 |
| R-factor | 0.1169 |
| Rwork | 0.117 |
| R-free | 0.17550 |
| Structure solution method | SAD |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.023 |
| 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] | 30.000 | 1.480 |
| High resolution limit [Å] | 1.450 | 1.450 |
| Number of reflections | 48763 | |
| <I/σ(I)> | 30 | 7.5 |
| Completeness [%] | 90.6 | 71.8 |
| Redundancy | 3.5 | 2.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 293 | 20% PEG 6000, 120mM ammonium citrate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
