4ZNU
Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in complex with a 2-Methyl-substituted OBHS derivative
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 | 2013-01-17 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 55.960, 82.270, 58.500 |
Unit cell angles | 90.00, 111.05, 90.00 |
Refinement procedure
Resolution | 47.131 - 2.400 |
R-factor | 0.1995 |
Rwork | 0.197 |
R-free | 0.24520 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2b1v |
RMSD bond length | 0.004 |
RMSD bond angle | 0.805 |
Data scaling software | HKL-2000 |
Phasing software | PHENIX |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.440 |
High resolution limit [Å] | 2.400 | 6.510 | 2.400 |
Rmerge | 0.082 | 0.043 | 0.787 |
Total number of observations | 129718 | ||
Number of reflections | 19202 | ||
<I/σ(I)> | 6.1 | ||
Completeness [%] | 98.5 | 97.5 | 96.1 |
Redundancy | 6.8 | 6.7 | 6 |
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 |