4MG9
Crystal structure of hERa-LBD (Y537S) in complex with butylparaben
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-06-14 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.07231 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 54.920, 81.550, 58.260 |
Unit cell angles | 90.00, 110.06, 90.00 |
Refinement procedure
Resolution | 31.990 - 2.000 |
R-factor | 0.1833 |
Rwork | 0.180 |
R-free | 0.23690 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3uud |
RMSD bond length | 0.006 |
RMSD bond angle | 0.973 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHENIX |
Refinement software | PHENIX ((phenix.refine: 1.6.4_486)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 31.990 | 2.120 |
High resolution limit [Å] | 2.000 | 2.000 |
Number of reflections | 32321 | |
<I/σ(I)> | 16.52 | 3.65 |
Completeness [%] | 98.7 | 98.2 |
Redundancy | 3.8 | 3.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.75 | 291 | 300 mM sodium chloride, 100 mM HEPES, 28% PEG3350, pH 7.75, VAPOR DIFFUSION, HANGING DROP, temperature 291K |