7MSA
GDC-9545 in complex with estrogen receptor alpha
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL12-2 |
| Synchrotron site | SSRL |
| Beamline | BL12-2 |
| Temperature [K] | 93 |
| Detector technology | PIXEL |
| Collection date | 2016-06-01 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 |
| Unit cell lengths | 53.081, 58.937, 93.551 |
| Unit cell angles | 86.43, 75.08, 63.25 |
Refinement procedure
| Resolution | 33.220 - 2.240 |
| R-factor | 0.1968 |
| Rwork | 0.194 |
| R-free | 0.24640 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.425 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.2.8) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0253) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 90.220 | 90.220 | 2.350 |
| High resolution limit [Å] | 2.230 | 7.050 | 2.230 |
| Rmerge | 0.052 | 0.033 | 0.506 |
| Rmeas | 0.061 | 0.039 | 0.587 |
| Rpim | 0.031 | 0.020 | 0.296 |
| Total number of observations | 159976 | 4931 | 24095 |
| Number of reflections | 42070 | 1311 | 6226 |
| <I/σ(I)> | 12.2 | 29 | 2.4 |
| Completeness [%] | 88.5 | 86.6 | 89.5 |
| Redundancy | 3.8 | 3.8 | 3.9 |
| CC(1/2) | 0.998 | 0.998 | 0.885 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 6 | 291 | 35% PEG3350, 0.1M Bis-Tris, pH 6.0, 150 mM MgCl2, and 10 mM GDC-9545 |
