6BKJ

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

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 MX300HE
Wavelength(s)	1.03323
Spacegroup name	P 21 21 21
Unit cell lengths	54.930, 106.690, 234.630
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.990 - 3.200
R-factor	0.281
Rwork	0.277
R-free	0.35320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6bdt
RMSD bond length	0.011
RMSD bond angle	1.480
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]	20.000	3.222
High resolution limit [Å]	3.200	3.205
Rmeas	0.650	1.750
Number of reflections	23107	16879
<I/σ(I)>	4.48	1.91
Completeness [%]	98.8	99.1
Redundancy	9.55	9.56
CC(1/2)	0.980	0.840

Crystallization Conditions

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