6O5Z

Crystal Structure of the human MLKL pseudokinase domain bound to compound 2

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	CCD
Collection date	2014-03-30
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	50.161, 118.845, 52.761
Unit cell angles	90.00, 116.78, 90.00

Refinement procedure

Resolution	47.103 - 2.285
R-factor	0.1878
Rwork	0.183
R-free	0.23210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mwi
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.080	47.080	2.360
High resolution limit [Å]	2.280	8.850	2.280
Rmerge	0.114	0.020	1.408
Rmeas	0.133	0.023	1.646
Rpim	0.068	0.012	0.847
Total number of observations	93506	1629	8083
Number of reflections	24748	449	2205
<I/σ(I)>	10.2	44.5	1.1
Completeness [%]	98.9	99.5	90
Redundancy	3.8	3.6	3.7
CC(1/2)	0.997	0.999	0.413

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.88	293	0.18 M magnesium chloride, 26.8% (w/v) PEG 3350, 0.1 M sodium HEPES pH 7.88