8QNG

Crystal structure of the E3 ubiquitin ligase Cbl-b with an allosteric inhibitor (benzodiazepine HTS hit compound 1)

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	2021-03-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	55.578, 72.045, 94.786
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.940 - 2.197
R-factor	0.2224
Rwork	0.219
R-free	0.29490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.910
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	AMoRE
Refinement software	BUSTER (2.11.8 (8-JUN-2022))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.944	2.458
High resolution limit [Å]	2.197	2.197
Rmerge	0.082	1.109
Rmeas	0.089	1.211
Rpim	0.034	0.481
Total number of observations	79871	3714
Number of reflections	11958	598
<I/σ(I)>	13.3	1.6
Completeness [%]	59.7
Redundancy	6.7	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	9 % PEG8000, 0.05 M MgAcetate, 0.05 M PCTP pH 7.5