8APS
Small molecular stabilizer for ERalpha and 14-3-3 (1083744)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-2 |
Synchrotron site | ESRF |
Beamline | ID23-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-01-29 |
Detector | DECTRIS PILATUS3 2M |
Wavelength(s) | 0.873128 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 82.565, 112.833, 62.582 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.940 - 1.200 |
R-factor | 0.1341 |
Rwork | 0.133 |
R-free | 0.15140 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4jc3 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.430 |
Data reduction software | DIALS |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.950 | 1.220 |
High resolution limit [Å] | 1.200 | 1.200 |
Number of reflections | 90357 | 4159 |
<I/σ(I)> | 22.2 | |
Completeness [%] | 99.0 | |
Redundancy | 11.6 | |
CC(1/2) | 0.653 | 0.945 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.095 M HEPES (pH 7.3), PEG400 (24% (v/v)), 0.19 M CaCl2 and 5% (v/v) Glycerol |