4MG6
Crystal structure of hERa-LBD (Y537S) in complex with benzylbutylphtalate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-2 |
| Synchrotron site | ESRF |
| Beamline | ID23-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-11-03 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.87260 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 54.483, 81.236, 58.490 |
| Unit cell angles | 90.00, 110.02, 90.00 |
Refinement procedure
| Resolution | 32.340 - 2.100 |
| R-factor | 0.1788 |
| Rwork | 0.176 |
| R-free | 0.22980 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3uud |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.737 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((phenix.refine: 1.6.4_486)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 32.669 | 2.210 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Number of reflections | 27226 | |
| <I/σ(I)> | 16.7 | 6.2 |
| Completeness [%] | 97.2 | 84 |
| Redundancy | 3.6 | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.75 | 291 | 320 mM sodium chloride, 100 mM HEPES, 26% PEG3350, pH 7.75, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
