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 |