6P3Q

Calpain-5 (CAPN5) Protease Core (PC)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CMOS
Collection date	2016-07-16
Detector	RDI CMOS_8M
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	84.038, 51.576, 110.635
Unit cell angles	90.00, 110.42, 90.00

Refinement procedure

Resolution	51.840 - 2.800
R-factor	0.2295
Rwork	0.227
R-free	0.28510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	SAXS guided homology model
RMSD bond length	0.010
RMSD bond angle	1.120
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.840	2.900
High resolution limit [Å]	2.800	2.800
Rmeas	0.087	0.623
Number of reflections	22239	2233
<I/σ(I)>	10.8	1.73
Completeness [%]	99.4	99.07
Redundancy	2	2
CC(1/2)	0.996	0.804

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	291	250 mM sodium phosphate, 12 % PEG 8000, 36 mM EDTA, 10 mM Calcium chloride, 0.4 mM H-E(EDANS)-KIEIVRKKPIFKKATV-K(DASBCYL)-OH