8AQC
Small molecular stabilizer for ERalpha and 14-3-3 (1080294)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, DESY BEAMLINE P11 |
Synchrotron site | PETRA III, DESY |
Beamline | P11 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-03-03 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.033200 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 81.876, 112.352, 62.344 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.420 - 1.500 |
R-factor | 0.14693 |
Rwork | 0.146 |
R-free | 0.17195 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4jc3 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.298 |
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] | 45.420 | 1.520 |
High resolution limit [Å] | 1.500 | 1.500 |
Number of reflections | 46273 | 2218 |
<I/σ(I)> | 23.6 | |
Completeness [%] | 99.7 | |
Redundancy | 13.4 | |
CC(1/2) | 0.999 | 0.957 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 277 | 0.095 M HEPES (pH 7.1), PEG400 (26% (v/v)), 0.19 M CaCl2 and 5% (v/v) Glycerol |