5YCZ

Crystal structure of Alocasin, protease inhibitor from Giant Taro (Arum macrorrhizon)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2017-03-07
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 43 21 2
Unit cell lengths	51.446, 51.446, 298.184
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.354 - 2.502
R-factor	0.2215
Rwork	0.217
R-free	0.29890
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	BALBES
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.590
High resolution limit [Å]	2.500	5.380	2.500
Rmerge	0.095	0.044	0.823
Rmeas	0.104	0.049	0.937
Rpim	0.042	0.020	0.422
Total number of observations	83766
Number of reflections	14759	1683	1401
<I/σ(I)>	8.4
Completeness [%]	99.2	99	97.9
Redundancy	5.7	5.7	4
CC(1/2)		0.994	0.556

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.1M HEPES (pH7.5). 1.6 M Ammonium Sulfate