9IX2

Crystal structure of the mouse RIP3 kinase domain in complexed with TAK-632

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-29
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.9791
Spacegroup name	C 1 2 1
Unit cell lengths	146.771, 54.870, 102.724
Unit cell angles	90.00, 130.78, 90.00

Refinement procedure

Resolution	38.890 - 2.390
R-factor	0.23
Rwork	0.228
R-free	0.27610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4m66
RMSD bond length	0.005
RMSD bond angle	0.931
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.17.1_3660: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	77.790	2.520
High resolution limit [Å]	2.390	2.390
Rmerge	0.088	0.634
Rmeas	0.102	0.730
Rpim	0.051	0.358
Total number of observations	94731	14175
Number of reflections	24180	3470
<I/σ(I)>	9.9	2.4
Completeness [%]	98.3
Redundancy	3.9	4.1
CC(1/2)	0.995	0.823

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	18-22% w/v PEG3350, 10-15 mM L-proline