8EWV
DNA-encoded library (DEL)-enabled discovery of proximity inducing small molecules
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-06-04 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 0.97903 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 110.485, 164.048, 256.202 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.010 - 3.400 |
R-factor | 0.2826 |
Rwork | 0.280 |
R-free | 0.32420 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4w91 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.541 |
Data reduction software | XDS |
Data scaling software | pointless |
Phasing software | AMoRE |
Refinement software | PHENIX (1.18.2_3874+SVN) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.010 | 3.480 |
High resolution limit [Å] | 3.400 | 3.400 |
Rmerge | 0.772 | 3.442 |
Rmeas | 0.788 | 1.300 |
Rpim | 0.155 | 0.710 |
Number of reflections | 64886 | 4531 |
<I/σ(I)> | 5.3 | |
Completeness [%] | 100.0 | 100 |
Redundancy | 25 | 24.4 |
CC(1/2) | 0.992 | 0.343 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 300 | 0.2 M NA2MALON, 20 %W/V PEG 3350 |