9WDH

Crystal Structure of CBL-B in Complex with a Potent Inhibitor Demonstrating In Vivo Efficacy

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	CCD
Collection date	2023-09-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	57.050, 101.970, 74.110
Unit cell angles	90.00, 89.86, 90.00

Refinement procedure

Resolution	59.950 - 2.800
R-factor	0.287
Rwork	0.285
R-free	0.30940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.870
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.17.1_3660)
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.960	2.950
High resolution limit [Å]	2.800	2.800
Rmerge	0.172	0.346
Number of reflections	20816	3045
<I/σ(I)>	7.2	2.1
Completeness [%]	99.0	98
Redundancy	3.2	3.1
CC(1/2)	0.988	0.964

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.3	291	0.1 M HEPES pH 7.3, 7% w/v polyethylene glycol 6,000, 5% v/v (+/-)-2-Methyl-2,4-pentanediol