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 |