8GX3

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

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	2022-03-10
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97853
Spacegroup name	P 21 21 21
Unit cell lengths	50.329, 64.140, 99.782
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.940 - 1.990
R-factor	0.1769
Rwork	0.173
R-free	0.21500
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]	44.940	44.940	2.040
High resolution limit [Å]	1.990	8.900	1.990
Rmerge	0.191	0.063	1.583
Rmeas	0.199	0.066	1.646
Total number of observations	297187
Number of reflections	22811	305	1650
<I/σ(I)>	10.68	28.29	1.61
Completeness [%]	100.0	99	99.9
Redundancy	13.028	10.079	13.318
CC(1/2)	0.997	0.998	0.718

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, 13mg/ml protein