5KR9
Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with Coumestrol
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 | 2012-07-27 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 56.473, 82.592, 58.603 |
Unit cell angles | 90.00, 111.25, 90.00 |
Refinement procedure
Resolution | 47.456 - 2.250 |
R-factor | 0.2169 |
Rwork | 0.213 |
R-free | 0.25080 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.004 |
RMSD bond angle | 0.666 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHENIX |
Refinement software | PHENIX (1.9_1690) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.310 |
High resolution limit [Å] | 2.250 | 6.160 | 2.270 |
Rmerge | 0.096 | 0.049 | 0.989 |
Number of reflections | 22799 | ||
<I/σ(I)> | 5.1 | ||
Completeness [%] | 96.1 | 88.8 | 92.8 |
Redundancy | 6.7 | 6.4 | 6.3 |
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 |