7JW7

Structure of monobody 27 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 31 2 1
Unit cell lengths	64.805, 64.805, 226.763
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.060 - 2.630
R-factor	0.23
Rwork	0.224
R-free	0.28150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4m67 6ux8
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]	45.350	45.350	2.740
High resolution limit [Å]	2.630	9.100	2.630
Rmerge	0.114	0.030	1.714
Rmeas	0.120	0.032	1.803
Rpim	0.038	0.011	0.554
Total number of observations	171651	4108	20976
Number of reflections	17332	498	2048
<I/σ(I)>	11.1	38.7	1.3
Completeness [%]	99.8	99.1	99
Redundancy	9.9	8.2	10.2
CC(1/2)	0.999	0.999	0.916

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	281.15	0.2 M magnesium chloride, 20% w/v PEG 3350