5NW2
pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-3,3-dimethyl-2-(oxetane-3-carboxamido)butanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 19)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-09-21 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 0.9282 |
Spacegroup name | P 41 2 2 |
Unit cell lengths | 94.604, 94.604, 368.640 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.540 - 2.200 |
R-factor | 0.1974 |
Rwork | 0.195 |
R-free | 0.24180 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1vcb |
RMSD bond length | 0.008 |
RMSD bond angle | 1.268 |
Data reduction software | XDS |
Data scaling software | Aimless (0.3.11) |
Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 49.540 | 49.540 | 2.240 |
High resolution limit [Å] | 2.200 | 11.640 | 2.200 |
Rmerge | 0.120 | 0.059 | 0.709 |
Rmeas | 0.128 | 0.064 | 0.751 |
Rpim | 0.042 | 0.023 | 0.243 |
Number of reflections | 86260 | ||
<I/σ(I)> | 11 | ||
Completeness [%] | 100.0 | 98.8 | 100 |
Redundancy | 9 | 7.9 | 9.3 |
CC(1/2) | 0.998 | 0.998 | 0.916 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.4 | 291 | PEG 3350, MgOAc, Sodium cacodylate, DTT |