7FD0

Crystal Structure of human RIPK1 kinase domain in complex with a novel inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	46.832, 98.330, 125.958
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.170 - 2.000
R-factor	0.2328
Rwork	0.231
R-free	0.26550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ith
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.17.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.058	0.034	1.216
Rmeas	0.060	0.036	1.277
Rpim	0.017	0.010	0.385
Total number of observations	480589
Number of reflections	39912	2178	1977
<I/σ(I)>	10.4
Completeness [%]	99.7	99.2	99.7
Redundancy	12	12.1	10.7
CC(1/2)		0.999	0.751

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	0.25 M ammonium iodide, 0.03 M glycyl-glycyl-glycine and 15-25% PEG3350