5TMQ
Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the Arene Core OBHS derivative, 4-bromophenyl 4,4''-dihydroxy-[1,1':2',1''-terphenyl]-4'-sulfonate
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 | 2013-07-27 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.979 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 54.630, 82.010, 58.090 |
Unit cell angles | 90.00, 110.98, 90.00 |
Refinement procedure
Resolution | 46.352 - 2.240 |
R-factor | 0.1998 |
Rwork | 0.196 |
R-free | 0.24190 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.002 |
RMSD bond angle | 0.459 |
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] | 46.352 | 50.000 | 2.280 |
High resolution limit [Å] | 2.240 | 6.080 | 2.240 |
Rmerge | 0.096 | 0.059 | 0.746 |
Total number of observations | 154652 | ||
Number of reflections | 22865 | ||
<I/σ(I)> | 5 | ||
Completeness [%] | 98.8 | 97.7 | 99.7 |
Redundancy | 6.8 | 6.6 | 6.5 |
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 |