5TM2
Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with 2,5-bis(2-chloro-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 | 2013-11-22 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.979 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 54.970, 82.170, 58.790 |
Unit cell angles | 90.00, 110.92, 90.00 |
Refinement procedure
Resolution | 46.745 - 2.603 |
R-factor | 0.2099 |
Rwork | 0.206 |
R-free | 0.24360 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.028 |
RMSD bond angle | 0.984 |
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 | 2.640 |
High resolution limit [Å] | 2.600 | 7.050 | 2.600 |
Rmerge | 0.120 | 0.080 | 0.603 |
Rmeas | 0.130 | ||
Rpim | 0.050 | ||
Total number of observations | 101038 | ||
Number of reflections | 14901 | ||
<I/σ(I)> | 4.9 | ||
Completeness [%] | 98.4 | 97.2 | 99.2 |
Redundancy | 6.8 | 6.3 | 6.9 |
CC(1/2) | 0.996 | 0.931 |
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 |