3OMQ
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 | 2009-07-11 |
| Detector | MARRESEARCH |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 31 |
| Unit cell lengths | 70.590, 70.590, 110.090 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 19.550 - 1.970 |
| R-factor | 0.2079 |
| Rwork | 0.205 |
| R-free | 0.26000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.023 |
| RMSD bond angle | 1.948 |
| 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] | 1.950 | 15.000 | 1.950 |
| Rmerge | 0.051 | 0.015 | 0.207 |
| Number of reflections | 42278 | 49 | 11756 |
| <I/σ(I)> | 13.03 | 44.7 | 4.1 |
| Completeness [%] | 94.5 | 89.1 | 86.4 |
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 |
