8A53

Crystal structure of AtMCA-IIf C147A (metacaspase 9) from Arabidopsis thaliana

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-14
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 1 21 1
Unit cell lengths	81.231, 88.143, 82.475
Unit cell angles	90.00, 102.26, 90.00

Refinement procedure

Resolution	33.200 - 1.950
R-factor	0.1755
Rwork	0.174
R-free	0.20810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold model
Data reduction software	XDS (Feb 5, 2021 BUILT=20210205)
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.16)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.380	44.380	1.990
High resolution limit [Å]	1.950	10.130	1.950
Rmerge	0.047	0.020	0.640
Rmeas	0.051	0.022	0.689
Rpim	0.019	0.008	0.252
Total number of observations	580176	4027	31774
Number of reflections	81454	612	4369
<I/σ(I)>	21.4	74.6	3.2
Completeness [%]	98.4	97.9	96.8
Redundancy	7.1	6.6	7.3
CC(1/2)	1.000	1.000	0.921

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	Protein solution: 14.2 mg/ml in 20 mM Tris/HCl pH 7.4, 100 mM NaCl, Crystallisation condition: 0.2 M Ammonium nitrate pH 6.3, 20% PEG 3350 1 uL protein solution mix with 1 uL crystallisation condition and set up against 700 uL crystallisation condition in resorvoir