5AAV
Optimization of a novel binding motif to to (E)-3-(3,5-difluoro-4-((1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H- pyrido(3,4-b)indol-1-yl)phenyl)acrylic acid (AZD9496), a potent and orally bioavailable selective estrogen receptor downregulator and antagonist
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04 |
Synchrotron site | Diamond |
Beamline | I04 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Detector | DECTRIS PILATUS 6M |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 105.488, 51.540, 83.705 |
Unit cell angles | 90.00, 90.90, 90.00 |
Refinement procedure
Resolution | 44.320 - 1.950 |
R-factor | 0.19817 |
Rwork | 0.196 |
R-free | 0.23413 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | IN HOUSE MODEL |
RMSD bond length | 0.010 |
RMSD bond angle | 1.370 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | AMoRE |
Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 52.700 | 2.060 |
High resolution limit [Å] | 1.950 | 1.950 |
Rmerge | 0.100 | 0.370 |
Number of reflections | 30991 | |
<I/σ(I)> | 16.3 | 4.7 |
Completeness [%] | 99.0 | 99.9 |
Redundancy | 6.4 | 6.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6.5 | 0.1 M PCTP, PH 6.5 (0.04 M SODIUM PROPIONATE, 0.02 M SODIUM CACODYLATE, 0.04 M BIS-TRIS PROPANE), 22% PEG3350, 0.2M MGCL2 |