8QNI

Crystal structure of the E3 ubiquitin ligase Cbl-b with an allosteric inhibitor (benzodiazepine compound 25)

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	2021-08-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	57.125, 73.364, 102.741
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.370 - 2.483
R-factor	0.2213
Rwork	0.218
R-free	0.28590
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.900
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	AMoRE
Refinement software	BUSTER (2.11.8 (8-JUN-2022))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.370	2.747
High resolution limit [Å]	2.483	2.483
Rmerge	0.076	1.432
Rmeas	0.083	1.567
Rpim	0.032	0.625
Total number of observations	79046	3544
Number of reflections	11896	596
<I/σ(I)>	14.5	1.2
Completeness [%]	75.2
Redundancy	6.6	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	11 % PEG8000, 5 % MPD, 0.05 M MgAcetate, 0.05 M PCPT pH 8.0