8CQE
pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-(1-Fluorocyclopropane-1-carboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-((S)-1-(2-methyl-4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide (Compound 37)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I24 |
Synchrotron site | Diamond |
Beamline | I24 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-07-09 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.99 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 92.971, 92.971, 362.047 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 90.050 - 2.850 |
R-factor | 0.2454 |
Rwork | 0.243 |
R-free | 0.29680 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.005 |
RMSD bond angle | 0.949 |
Data reduction software | XDS (1.0.5) |
Data scaling software | Aimless (version 0.7.8) |
Phasing software | PHASER (1.20.1-4487) |
Refinement software | PHENIX (1.18.2) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 181.020 | 3.000 |
High resolution limit [Å] | 2.850 | 2.850 |
Rmerge | 0.897 | 4.704 |
Rmeas | 0.915 | 4.798 |
Rpim | 0.180 | 0.938 |
Total number of observations | 984482 | 142660 |
Number of reflections | 38541 | 5521 |
<I/σ(I)> | 5.1 | 1.3 |
Completeness [%] | 100.0 | |
Redundancy | 25.5 | 25.8 |
CC(1/2) | 0.987 | 0.465 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1 M sodium cacodylate, pH 6.0-6.3, 15-20% polyethylene glycol 3350, 0.2 M magnesium acetate, 10 mM DTT |