6WI4

Caspases from Scleractinian Coral

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-08-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	74.416, 86.848, 93.666
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.400 - 1.570
R-factor	0.178
Rwork	0.177
R-free	0.20900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2j30
Data reduction software	DENZO
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.600
High resolution limit [Å]	1.570	4.260	1.570
Rmerge	0.218	0.112	1.461
Rmeas	0.249	0.127	1.642
Rpim	0.117	0.059	0.733
Total number of observations	415894
Number of reflections	84182	4374	4176
<I/σ(I)>	9
Completeness [%]	98.8	95.8	99.5
Redundancy	4.9	5.2	5
CC(1/2)		0.977	0.255

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	291	Protein crystalized in a solution of 0.1 M sodium malonate pH 5.0, 12% w/v polyethylene glycol (PEG) 3350, and conditions were optimized such that the best diffracting crystals of PaCasp7a were obtained at 18 C in a solution of 0.1 M sodium malonate, pH 4.9-5.1, 15-17% PEG 3350 (w/v), 10 mM DTT, and 3 mM NaN3. Crystals for PaCasp7a appeared within 3 to 5 days and were briefly immersed in a cryogenic solution containing 20% PEG 4000, 80% reservoir solution