8AZE
Small molecule stabilizer for ERalpha and 14-3-3 (1075306)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE MASSIF-1 |
Synchrotron site | ESRF |
Beamline | MASSIF-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-11-26 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 1.033200 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 81.846, 111.849, 62.305 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.320 - 1.600 |
R-factor | 0.16878 |
Rwork | 0.167 |
R-free | 0.20130 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4jc3 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.330 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.320 | 1.657 |
High resolution limit [Å] | 1.600 | 1.600 |
Number of reflections | 37965 | 3725 |
<I/σ(I)> | 17.6 | |
Completeness [%] | 99.7 | |
Redundancy | 4.7 | |
CC(1/2) | 0.997 | 0.968 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277 | 35% (v/v) 2-Ethoxyethanol, 100 mM Imidazole/ Hydrochloric acid pH 8.0, 50 mM Calcium acetate |