4OKH

Crystal structure of calpain-3 penta-EF-hand domain

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	2012-08-09
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9
Spacegroup name	P 41 21 2
Unit cell lengths	107.000, 107.000, 96.710
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.850 - 2.450
R-factor	0.2019
Rwork	0.198
R-free	0.26870
Structure solution method	MR-SAD
Starting model (for MR)	1alv
RMSD bond length	0.012
RMSD bond angle	1.518
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.852	47.850	2.510
High resolution limit [Å]	2.450	10.960	2.450
Rmerge	0.137	0.047	1.668
Number of reflections	21268	295	1538
<I/σ(I)>	18.01	48.19	2.19
Completeness [%]	100.0	97.7	100
Redundancy	14.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0.1 M HEPES, 10% PEG 8000, 8% 1,2-ethanediol, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K