5DWE
Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with a 2-Chloro-substituted Triaryl-imine analog 4,4'-[(2-chlorophenyl)carbonimidoyl]diphenol
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X12C |
Synchrotron site | NSLS |
Beamline | X12C |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-04-06 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 1.000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 54.767, 82.038, 58.456 |
Unit cell angles | 90.00, 110.69, 90.00 |
Refinement procedure
Resolution | 32.814 - 1.920 |
R-factor | 0.2013 |
Rwork | 0.199 |
R-free | 0.23770 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2qa8 |
RMSD bond length | 0.006 |
RMSD bond angle | 1.074 |
Data reduction software | HKL-2000 |
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 | 1.950 |
High resolution limit [Å] | 1.920 | 5.210 | 1.920 |
Rmerge | 0.045 | 0.028 | 0.787 |
Total number of observations | 100743 | ||
Number of reflections | 29410 | ||
<I/σ(I)> | 17.7 | ||
Completeness [%] | 78.9 | 95.6 | 29 |
Redundancy | 3.4 | 3.6 | 2.2 |
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 |