9IX3

Crystal structure of the mouse RIP3 kinase domain in complexed with compound 18

This is a non-PDB format compatible entry.

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	2024-07-14
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	144.200, 54.161, 104.034
Unit cell angles	90.00, 130.99, 90.00

Refinement procedure

Resolution	54.420 - 2.070
R-factor	0.2296
Rwork	0.228
R-free	0.26040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4m66
RMSD bond length	0.003
RMSD bond angle	0.581
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.17.1_3660: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.530	2.120
High resolution limit [Å]	2.070	2.070
Rmerge	0.100	1.094
Rmeas	0.108	1.187
Rpim	0.042	0.455
Total number of observations	244097	18042
Number of reflections	37230	2718
<I/σ(I)>	9	1.7
Completeness [%]	100.0
Redundancy	6.6	6.6
CC(1/2)	0.997	0.834

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.4	293	10% PEG1500, 50 mM BICINE, 17.1% PEG300, pH 8.4