3OMO
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 | 2009-06-24 |
Detector | MARRESEARCH |
Wavelength(s) | 1.5418 |
Spacegroup name | P 31 |
Unit cell lengths | 70.570, 70.570, 109.990 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 19.540 - 2.210 |
R-factor | 0.2111 |
Rwork | 0.208 |
R-free | 0.26380 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.023 |
RMSD bond angle | 2.005 |
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 | 2.500 |
High resolution limit [Å] | 2.200 | 15.000 | 2.200 |
Rmerge | 0.048 | 0.021 | 0.133 |
Number of reflections | 29488 | 47 | 8895 |
<I/σ(I)> | 11.76 | 32.2 | 5.4 |
Completeness [%] | 94.9 | 85.5 | 90.2 |
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 |