6BDT

Crystal Structure of Human Calpain-3 Protease Core Mutant-C129S

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X6A
Synchrotron site	NSLS
Beamline	X6A
Temperature [K]	100
Detector technology	CCD
Collection date	2014-04-03
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0781
Spacegroup name	P 21 21 21
Unit cell lengths	59.810, 105.490, 225.260
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.990 - 2.300
R-factor	0.2236
Rwork	0.222
R-free	0.25600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mdw
RMSD bond length	0.010
RMSD bond angle	1.350
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.320
High resolution limit [Å]	2.300	2.300
Rmeas	0.210	1.300
Number of reflections	62975	33695
<I/σ(I)>	11.22	2.16
Completeness [%]	97.9	96.5
Redundancy	14.2	13.89
CC(1/2)	0.997	0.800

Crystallization Conditions

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