8E1A
Structure-based study to overcome cross-reactivity of novel androgen receptor inhibitors
Replaces: 4U4KExperimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-09-02 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 0.9725 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 54.953, 65.762, 69.128 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.000 - 1.200 |
| R-factor | 0.12555 |
| Rwork | 0.124 |
| R-free | 0.15146 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | in house structure |
| RMSD bond length | 0.023 |
| RMSD bond angle | 2.147 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 1.270 |
| High resolution limit [Å] | 1.200 | 1.200 |
| Number of reflections | 87299 | 72860 |
| <I/σ(I)> | 22.84 | 3.83 |
| Completeness [%] | 97.0 | |
| Redundancy | 6.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 295.15 | 0.1M Hepes, 0.4-1M Sodium citrate |
