6BJD

Crystal Structure of Human Calpain-3 Protease Core in Complex with E-64

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2015-11-19
Detector	RAYONIX MX-300
Wavelength(s)	1.0332
Spacegroup name	P 21 21 21
Unit cell lengths	60.280, 105.360, 225.360
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.930 - 2.800
R-factor	0.2084
Rwork	0.205
R-free	0.26430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6bdt
RMSD bond length	0.010
RMSD bond angle	1.354
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.815
High resolution limit [Å]	2.800	2.800
Rmeas	0.180	0.580
Number of reflections	36048	17406
<I/σ(I)>	9.54	3.29
Completeness [%]	99.3	99.7
Redundancy	4.29	4.31
CC(1/2)	0.990	0.910

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	295.15	PEG 8000, MES, calcium chloride