4W9J

pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-((S)-2-acetamido-4-methylpentanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 13)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	2014-01-31
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9537
Spacegroup name	P 41 2 2
Unit cell lengths	93.708, 93.708, 360.836
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	93.708 - 2.200
R-factor	0.2191
Rwork	0.217
R-free	0.26460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vcb
RMSD bond length	0.008
RMSD bond angle	1.272
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]	93.708	46.854	2.320
High resolution limit [Å]	0.986	6.960	2.200
Rmerge		0.025	0.493
Rmeas	0.083
Rpim	0.031	0.012	0.315
Total number of observations	546027	19670	40833
Number of reflections	80705
<I/σ(I)>	15.4	35.4	2.3
Completeness [%]	97.4	99.1	86.2
Redundancy	6.8	6.7	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.3	291	PEG 3350, MgOAc, Sodium cacodylate, DTT