6CHW
Estrogen Receptor Alpha Y537S covalently bound to antagonist H3B-5942.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 120 |
Detector technology | CCD |
Collection date | 2014-10-25 |
Detector | RAYONIX MX225-HS |
Wavelength(s) | 0.9787 |
Spacegroup name | P 65 2 2 |
Unit cell lengths | 58.735, 58.735, 274.814 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 44.470 - 1.890 |
R-factor | 0.20239 |
Rwork | 0.200 |
R-free | 0.25694 |
RMSD bond length | 0.019 |
RMSD bond angle | 2.043 |
Data reduction software | HKL-3000 |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.810 |
High resolution limit [Å] | 1.750 | 3.770 | 1.750 |
Rmerge | 0.085 | 0.061 | 0.888 |
Rmeas | 0.088 | 0.063 | 0.917 |
Rpim | 0.023 | 0.017 | 0.229 |
Total number of observations | 456399 | ||
Number of reflections | 29591 | 3313 | 2855 |
<I/σ(I)> | 8.6 | ||
Completeness [%] | 100.0 | 99.7 | 100 |
Redundancy | 15.4 | 13.6 | 15.9 |
CC(1/2) | 0.997 | 0.904 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 6-12% PEG 3350, 50-150 mM MgCL2, 0.1 M imidazole pH 7.1 |