7JXU

Structure of monobody 32 human MLKL pseudokinase domain complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-06-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 43
Unit cell lengths	94.619, 94.619, 115.197
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.310 - 2.440
R-factor	0.2039
Rwork	0.202
R-free	0.23970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4m67 5n7e
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.200	49.200	2.540
High resolution limit [Å]	2.440	8.800	2.440
Rmerge	0.102	0.036	1.457
Rmeas	0.110	0.039	1.578
Rpim	0.041	0.015	0.604
Total number of observations	266899	5792	27806
Number of reflections	37642	832	4134
<I/σ(I)>	9.5	34.4	1
Completeness [%]	99.7	99.2	97.6
Redundancy	7.1	7	6.7
CC(1/2)	0.995	0.992	0.597

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	281.15	0.1 M Bis-Tris chloride, pH 6.5, 20 % w/v PEG monomethyl ether 5000