7W7O

The crystal structure of human Calpain-1 protease core in complex with 14a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-14
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.978530
Spacegroup name	P 21 21 21
Unit cell lengths	50.126, 63.980, 99.754
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.460 - 1.590
R-factor	0.1649
Rwork	0.163
R-free	0.19540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zcm
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.460	30.460	1.630
High resolution limit [Å]	1.590	7.120	1.590
Rmerge	0.074	0.050	1.198
Rmeas	0.077	0.052	1.251
Total number of observations	553890
Number of reflections	42389	547	2790
<I/σ(I)>	19.25	48.21	2.13
Completeness [%]	96.8	96.6	87.2
Redundancy	13.067	10.698	12.277
CC(1/2)	0.999	0.998	0.741

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	293.15	0.1M sodium acetate (pH 4.6), 8% (w/v) PEG 4000, protein concentration 13mg/ml