6PET
Crystal structure of 8-hydroxychromene compound 30 bound to estrogen receptor alpha
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL12-2 |
| Synchrotron site | SSRL |
| Beamline | BL12-2 |
| Temperature [K] | 93 |
| Detector technology | PIXEL |
| Collection date | 2016-06-01 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97946 |
| Spacegroup name | P 1 |
| Unit cell lengths | 53.173, 58.746, 92.934 |
| Unit cell angles | 77.57, 74.40, 63.09 |
Refinement procedure
| Resolution | 32.142 - 2.203 |
| R-factor | 0.1763 |
| Rwork | 0.173 |
| R-free | 0.23230 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | in house model |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.995 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.8.2_1309) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 35.000 | 35.000 | 2.240 |
| High resolution limit [Å] | 2.200 | 5.960 | 2.200 |
| Rmerge | 0.042 | 0.032 | 0.237 |
| Rmeas | 0.059 | 0.045 | 0.335 |
| Rpim | 0.042 | 0.032 | 0.237 |
| Total number of observations | 53187 | ||
| Number of reflections | 32797 | 2147 | 627 |
| <I/σ(I)> | 10.2 | ||
| Completeness [%] | 67.7 | 89 | 25.8 |
| Redundancy | 1.6 | 1.9 | 1.2 |
| CC(1/2) | 0.996 | 0.838 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 295 | 25-35% PEG 3,350 0.1 M Bis-Tris (pH 6.1-6.5) 150-300 mM MgCl2 |
