5TM1
Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with 2,5-bis(2-fluoro-4-hydroxyphenyl)thiophene 1-oxide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL11-1 |
Synchrotron site | SSRL |
Beamline | BL11-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-11-23 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.979 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 55.980, 83.040, 59.000 |
Unit cell angles | 90.00, 110.84, 90.00 |
Refinement procedure
Resolution | 47.267 - 2.231 |
R-factor | 0.2014 |
Rwork | 0.198 |
R-free | 0.23610 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 0.919 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHENIX |
Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.270 |
High resolution limit [Å] | 2.230 | 6.050 | 2.230 |
Rmerge | 0.090 | 0.070 | 0.559 |
Number of reflections | 24341 | ||
<I/σ(I)> | 6.6 | ||
Completeness [%] | 98.9 | 97.7 | 99.3 |
Redundancy | 6.8 | 6.6 | 6.9 |
CC(1/2) | 0.995 | 0.938 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.3 | 294 | 15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris |