4W9K

pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-((S)-2-acetamido-3-phenylpropanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 14)

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	93.696, 93.696, 361.740
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	93.696 - 2.100
R-factor	0.2171
Rwork	0.215
R-free	0.25960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vcb
RMSD bond length	0.008
RMSD bond angle	1.283
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]	93.696	48.861	2.210
High resolution limit [Å]	0.988	6.640	2.100
Rmerge		0.031	0.668
Rmeas	0.077
Rpim	0.027	0.013	0.407
Total number of observations	659300	23808	47141
Number of reflections	91790
<I/σ(I)>	14.9	34.7	1.8
Completeness [%]	96.4	98.8	82.1
Redundancy	7.2	7.1	4.2

Crystallization Conditions

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