8ATP
Small molecule stabilizer (1075481) for ERalpha and 14-3-3
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 | 2021-05-05 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.033200 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 82.113, 112.517, 62.496 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.530 - 1.400 |
R-factor | 0.12921 |
Rwork | 0.128 |
R-free | 0.15548 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4jc3 |
RMSD bond length | 0.015 |
RMSD bond angle | 1.692 |
Data reduction software | xia2 |
Data scaling software | DIALS |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.530 | 1.452 |
High resolution limit [Å] | 1.400 | 1.400 |
Number of reflections | 56961 | 5599 |
<I/σ(I)> | 34.1 | |
Completeness [%] | 99.8 | |
Redundancy | 13.4 | |
CC(1/2) | 1.000 | 0.990 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.095 M HEPES (pH 7.1), 26% (v/v) PEG400, 0.19 CaCl2, 5% (v/v) Glycerol |