8DWL

Inhibitor-3:PP1 coexpressed complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 41 21 2
Unit cell lengths	90.343, 90.343, 196.332
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.920 - 2.000
R-factor	0.2139
Rwork	0.213
R-free	0.23720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mov
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHENIX
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.570	39.570	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.134	0.061	3.065
Rmeas	0.143	0.066	3.486
Rpim	0.050	0.024	1.626
Total number of observations	446561	5308	16421
Number of reflections	55726	742	3892
<I/σ(I)>	8.4	26.5	0.5
Completeness [%]	99.7	98.9	96.2
Redundancy	8	7.2	4.2
CC(1/2)	0.996	0.993	0.342

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	10% w/v PEG 8000, 20% v/v ethylene glycol, 0.1 M MES/imidazole pH 6.5, 0.03 M magnesium chloride, 0.03 M calcium chloride