5AAU
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 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 106.407, 51.396, 85.181 |
| Unit cell angles | 90.00, 93.66, 90.00 |
Refinement procedure
| Resolution | 25.700 - 1.900 |
| R-factor | 0.17551 |
| Rwork | 0.173 |
| R-free | 0.22591 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | IN HOUSE MODEL |
| RMSD bond length | 0.024 |
| RMSD bond angle | 2.104 |
| 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] | 85.000 | 2.000 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.040 | 0.480 |
| Number of reflections | 31454 | |
| <I/σ(I)> | 15.3 | 1.8 |
| Completeness [%] | 91.0 | 57.3 |
| Redundancy | 3.3 | 2.3 |
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 |
