8CQL

pVHL:EloB:EloC in complex with (2S,4R)-N-((S)-1-(5-Fluoro-2-methoxy-4-(4-methylthiazol-5-yl)phenyl)ethyl)-1-((S)-2-(1-fluorocyclopropane-1-carboxamido)-3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide (Compound 33)

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)	0.9999
Spacegroup name	P 41 21 2
Unit cell lengths	92.688, 92.688, 359.622
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	64.530 - 2.380
R-factor	0.2283
Rwork	0.226
R-free	0.27500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.154
Data reduction software	XDS (1.0.5)
Data scaling software	Aimless (0.7.8)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.18.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	359.620	2.510
High resolution limit [Å]	2.380	2.380
Rmerge	0.257	2.324
Rmeas	0.280	2.524
Rpim	0.109	0.976
Total number of observations	414491	60409
Number of reflections	64412	9218
<I/σ(I)>	6.1	1
Completeness [%]	100.0
Redundancy	6.4	6.6
CC(1/2)	0.997	0.360

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	15-20% polyethylene glycol 3350, 0.2 M magnesium acetate, 10 mM DTT