7X79

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

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	2021-12-16
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	50.203, 64.070, 99.576
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.790 - 1.800
R-factor	0.1682
Rwork	0.166
R-free	0.20150
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]	49.790	49.790	1.840
High resolution limit [Å]	1.800	8.040	1.800
Rmerge	0.117	0.037	1.317
Rmeas	0.122	0.039	1.374
Total number of observations	396042
Number of reflections	30492	393	2186
<I/σ(I)>	16.21	50.17	2.16
Completeness [%]	99.5	98.2	98.1
Redundancy	12.988	11.272	12.338
CC(1/2)	0.999	0.999	0.750

Crystallization Conditions

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