11HQ

Type-III c-MET Inhibitor Enabled by Free-Energy Perturbation Calculations

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-03-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97934
Spacegroup name	P 21 2 21
Unit cell lengths	46.329, 81.357, 254.314
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.580 - 2.650
Rwork	0.223
R-free	0.28750
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.580	45.580	2.720
High resolution limit [Å]	2.650	11.850	2.650
Rmerge	0.262	0.060	1.735
Rmeas	0.283	0.066	1.870
Number of reflections	28947	385	2082
<I/σ(I)>	6.21
Completeness [%]	99.7
Redundancy	6.21
CC(1/2)	0.992	0.997	0.523

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M HEPES pH 6.5, 10% PEG 6000, 5% MPD