9D4B
Discovery of SMD-3236, a Potent, Highly Selective and Efficacious SMARCA2 Degrader for the Treatment of SMARC4-Deficient Human Cancers
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL45XU |
| Synchrotron site | SPring-8 |
| Beamline | BL45XU |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-05-18 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 93.130, 132.010, 210.700 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.100 - 3.300 |
| R-factor | 0.21124 |
| Rwork | 0.207 |
| R-free | 0.28581 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.385 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0403) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.100 | 3.560 |
| High resolution limit [Å] | 3.300 | 3.300 |
| Rmerge | 0.285 | 1.200 |
| Rmeas | 0.296 | 1.248 |
| Rpim | 0.079 | 0.342 |
| Total number of observations | 269614 | 53265 |
| Number of reflections | 19935 | 4058 |
| <I/σ(I)> | 10.4 | 2.6 |
| Completeness [%] | 100.0 | |
| Redundancy | 13.5 | 13.1 |
| CC(1/2) | 0.994 | 0.812 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 281.15 | 0.25 M Calcium acetate 0.1 M Sodium cacodylate pH 5.5 8% w/v PEG 8000 |
