8QTH

Crystal structure of CBL-b in complex with an allosteric inhibitor (compound 8)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9801
Spacegroup name	P 21 21 21
Unit cell lengths	57.650, 74.920, 98.580
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.450 - 2.198
R-factor	0.2249
Rwork	0.223
R-free	0.26040
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.890
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	AMoRE
Refinement software	BUSTER (2.11.8 (26-JUL-2023))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.690	2.250
High resolution limit [Å]	2.198	2.200
Rmerge	0.072	1.501
Rmeas	0.075	1.561
Rpim	0.021	0.420
Total number of observations		20477
Number of reflections	22360	1559
<I/σ(I)>	17.1	1.3
Completeness [%]	99.7
Redundancy	13.3	13.1
CC(1/2)	0.999	0.818

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	8-11 % PEG8000, 2.5 % MPD, 0.05 M MgAcetate, 0.05 M PCTP pH 8