3OMP
Fragment-Based Design of novel Estrogen Receptor Ligands
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | AREA DETECTOR |
| Collection date | 2009-07-07 |
| Detector | MARRESEARCH |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 31 |
| Unit cell lengths | 70.720, 70.720, 109.810 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 19.560 - 2.050 |
| R-factor | 0.201 |
| Rwork | 0.198 |
| R-free | 0.25470 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.023 |
| RMSD bond angle | 1.943 |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 20.000 | 20.000 | 2.200 |
| High resolution limit [Å] | 2.050 | 15.000 | 2.050 |
| Rmerge | 0.050 | 0.023 | 0.149 |
| Number of reflections | 37721 | 51 | 7265 |
| <I/σ(I)> | 16.96 | 37 | 7.5 |
| Completeness [%] | 97.8 | 92.7 | 98.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 277.15 | 0.2 M Ammonium Acetate, 0.1 M BIS-TRIS pH 5.5, 17% PEG10000 (v/v), VAPOR DIFFUSION, HANGING DROP, temperature 277.15K |
