7M3Z

Structure of TIM-3 in complex with N-(4-(8-chloro-2-mehtyl-5-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-9-yl)-3-methylphenyl)methanesulfonamdide (compound 35)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2019-11-08
Detector	RAYONIX MX300HE
Wavelength(s)	0.987
Spacegroup name	C 2 2 21
Unit cell lengths	46.928, 85.168, 53.476
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.740 - 1.400
R-factor	0.1837
Rwork	0.183
R-free	0.19540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5f71
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.420
High resolution limit [Å]	1.400	3.800	1.400
Rmerge	0.057	0.027	0.416
Rmeas	0.061	0.029	0.448
Rpim	0.021	0.010	0.165
Total number of observations	172502
Number of reflections	21544	1175	1079
<I/σ(I)>	11.1
Completeness [%]	100.0	99.9	100
Redundancy	8	7.5	7.2
CC(1/2)		0.999	0.924

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.8 M sodium tartrate dibasic dihydrate, 0.1 M HEPES pH 6.8-8.2, and 10 mM CaCl2