6MRQ

Structure of ToPI1 inhibitor from Tityus obscurus scorpion venom in complex with trypsin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE W01B-MX2
Synchrotron site	LNLS
Beamline	W01B-MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-10-04
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.2
Spacegroup name	P 21 21 21
Unit cell lengths	46.817, 59.020, 79.085
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.648 - 1.288
R-factor	0.1656
Rwork	0.165
R-free	0.18050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4i8h
RMSD bond length	0.005
RMSD bond angle	0.830
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.650	1.334
High resolution limit [Å]	1.280	1.288
Rmerge	0.051	0.873
Number of reflections	55677
<I/σ(I)>	18.26
Completeness [%]	99.2
Redundancy	5.3
CC(1/2)	0.999	0.680

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.1 M Hepes Sodium pH 7.5 1.5 M Lithium sulfate monohydrate