7ZW8

Identification of M4205 a highly selective inhibitor of cKIT mutations for unresectable metastatic or recurrent GIST

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-09-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000067
Spacegroup name	P 21 21 21
Unit cell lengths	46.056, 81.307, 96.049
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.020 - 2.119
R-factor	0.2118
Rwork	0.209
R-free	0.24980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3g0e
RMSD bond length	0.009
RMSD bond angle	0.950
Data reduction software	XDS (VERSION Jan 31, 2020)
Data scaling software	STARANISO
Phasing software	MOLREP
Refinement software	BUSTER (2.11.8 (3-FEB-2022))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.025	2.410
High resolution limit [Å]	2.119	2.119
Rmeas	0.049	0.996
Rpim	0.018	0.458
Number of reflections	13325	666
<I/σ(I)>	19.3	1.3
Completeness [%]	92.6	62.5
Redundancy	7.7	4.4
CC(1/2)	1.000	0.804

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.25	293	9% (w/v) PEG 8K, 0.1 M HEPES