7VLJ

Crystal structure of Entamoeba histolytica serine protease inhibitor, Histopin, in the cleaved conformation

Replaces:  6LY2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-07
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	P 21 21 21
Unit cell lengths	39.130, 61.010, 137.253
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.640 - 1.830
R-factor	0.1591
Rwork	0.157
R-free	0.20300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nda
RMSD bond length	0.012
RMSD bond angle	1.742
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.640	1.870
High resolution limit [Å]	1.830	1.830
Rmerge	0.066
Number of reflections	29415	1673
<I/σ(I)>	17.2
Completeness [%]	98.5	92
Redundancy	7.3	7.1
CC(1/2)	0.998	0.977

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	25% Polyethylene glycol monomethyl ether 2000, 0.2M Potassium thiocyanate