5KRA
Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with DDT and DDE
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 | 2011-12-14 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 58.580, 82.960, 104.970 |
Unit cell angles | 90.00, 101.12, 90.00 |
Refinement procedure
Resolution | 40.576 - 2.401 |
R-factor | 0.2062 |
Rwork | 0.204 |
R-free | 0.24850 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.005 |
RMSD bond angle | 0.975 |
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 | 2.440 |
High resolution limit [Å] | 2.400 | 6.510 | 2.400 |
Rmerge | 0.072 | 0.032 | 0.478 |
Rmeas | 0.086 | ||
Rpim | 0.046 | ||
Total number of observations | 128694 | ||
Number of reflections | 37877 | ||
<I/σ(I)> | 4.5 | ||
Completeness [%] | 98.0 | 97.2 | 95.6 |
Redundancy | 3.4 | 3.3 | 3.4 |
CC(1/2) | 0.999 | 0.972 |
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 |