4W9E
pVHL:EloB:EloC in complex with (2S,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(thiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 4)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04 |
Synchrotron site | Diamond |
Beamline | I04 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-04-27 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.9795 |
Spacegroup name | P 41 2 2 |
Unit cell lengths | 93.097, 93.097, 364.436 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 93.100 - 2.600 |
R-factor | 0.2085 |
Rwork | 0.206 |
R-free | 0.26110 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1vcb |
RMSD bond length | 0.006 |
RMSD bond angle | 1.175 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.21) |
Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 93.100 | 48.854 | 2.740 |
High resolution limit [Å] | 0.993 | 8.220 | 2.600 |
Rmerge | 0.023 | 0.962 | |
Rmeas | 0.119 | ||
Rpim | 0.038 | 0.009 | 0.355 |
Total number of observations | 442204 | 14565 | 56748 |
Number of reflections | 50195 | ||
<I/σ(I)> | 14.3 | 42.5 | 2 |
Completeness [%] | 99.1 | 96.8 | 99 |
Redundancy | 8.8 | 8.2 | 7.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.3 | 291 | PEG 3350, MgOAc, Sodium cacodylate, DTT |