5ACC
A Novel Oral Selective Estrogen Receptor Down-regulator, AZD9496, drives Tumour Growth Inhibition in Estrogen Receptor positive and ESR1 Mutant Models
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Detector | ADSC CCD |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 57.860, 57.860, 274.040 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 50.110 - 1.880 |
| R-factor | 0.21915 |
| Rwork | 0.217 |
| R-free | 0.26628 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | IN-HOUSE MODEL |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.329 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 54.810 | 1.900 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.060 | 0.520 |
| Number of reflections | 26271 | |
| <I/σ(I)> | 13.4 | 2.8 |
| Completeness [%] | 99.1 | 99.4 |
| Redundancy | 6.9 | 7.2 |
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 |
