4ZNH
Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in complex with a 2-Fluoro-substituted OBHS derivative
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-B |
Synchrotron site | APS |
Beamline | 23-ID-B |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2010-12-18 |
Detector | MAR scanner 300 mm plate |
Wavelength(s) | 0.9 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 56.050, 83.820, 58.490 |
Unit cell angles | 90.00, 109.34, 90.00 |
Refinement procedure
Resolution | 40.783 - 1.933 |
R-factor | 0.2048 |
Rwork | 0.202 |
R-free | 0.25060 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2qa8 |
RMSD bond length | 0.002 |
RMSD bond angle | 0.637 |
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 | 1.960 |
High resolution limit [Å] | 1.930 | 5.240 | 1.930 |
Rmerge | 0.076 | 0.040 | 0.764 |
Total number of observations | 109857 | ||
Number of reflections | 31971 | ||
<I/σ(I)> | 12 | ||
Completeness [%] | 83.0 | 99.3 | 16.1 |
Redundancy | 3.4 | 3.7 | 1.7 |
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 |