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