5D69

Human calpain PEF(S) with (2Z,2Z')-2,2'-disulfanediylbis(3-(6-iodoindol-3-yl)acrylic acid) bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-07-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	.97623
Spacegroup name	P 1 21 1
Unit cell lengths	50.030, 79.650, 57.160
Unit cell angles	90.00, 91.81, 90.00

Refinement procedure

Resolution	34.470 - 1.970
R-factor	0.2006
Rwork	0.199
R-free	0.23430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.019
RMSD bond angle	1.963
Data reduction software	XDS
Data scaling software	Aimless (0.5.1)
Phasing software	PHASER (2.5.6)
Refinement software	REFMAC (5.8.0124)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.470	34.470	2.020
High resolution limit [Å]	1.970	8.810	1.970
Rmerge	0.072	0.039	0.886
Rpim	0.043	0.022	0.519
Total number of observations	113627	1264	8768
Number of reflections	31256
<I/σ(I)>	9.5	25.9	1.4
Completeness [%]	98.4	96.1	99
Redundancy	3.6	3.5	3.8
CC(1/2)	0.996	0.997	0.716

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	12% PEG6000, 20 MM CACL2, 50 MM CACODYLATE BUFFER, PH7.4