5NVZ
pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-(1-acetylcyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 16)
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 | 94.757, 94.757, 368.110 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.550 - 2.700 |
R-factor | 0.2137 |
Rwork | 0.211 |
R-free | 0.27000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1vcb |
RMSD bond length | 0.007 |
RMSD bond angle | 1.221 |
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] | 49.550 | 49.550 | 2.790 |
High resolution limit [Å] | 2.700 | 10.460 | 2.700 |
Rmerge | 0.132 | 0.025 | 1.006 |
Rmeas | 0.142 | 0.027 | 1.080 |
Rpim | 0.051 | 0.011 | 0.383 |
Number of reflections | 47321 | ||
<I/σ(I)> | 11.9 | ||
Completeness [%] | 99.8 | 98.4 | 99.9 |
Redundancy | 7.5 | 6.3 | 7.8 |
CC(1/2) | 0.999 | 1.000 | 0.759 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.4 | 291 | PEG 3350, MgOAc, Sodium cacodylate, DTT |