5KCE
Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-methyl, 2-chlorobenzyl OBHS-N derivative
Replaces: 4ZWHExperimental 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 | 2012-07-31 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 52.577, 75.326, 57.996 |
Unit cell angles | 90.00, 110.82, 90.00 |
Refinement procedure
Resolution | 41.159 - 1.847 |
R-factor | 0.1952 |
Rwork | 0.192 |
R-free | 0.24960 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 0.967 |
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] | 41.159 | 50.000 | 1.880 |
High resolution limit [Å] | 1.850 | 5.020 | 1.850 |
Rmerge | 0.104 | 0.064 | 0.810 |
Total number of observations | 227235 | ||
Number of reflections | 35083 | ||
<I/σ(I)> | 5.8 | ||
Completeness [%] | 96.7 | 93.9 | 96.6 |
Redundancy | 6.5 | 6.4 | 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 |