6YIW

Trypsin inhibitor in complex with bovine trypsin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-29
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	54.258, 58.156, 66.863
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.130 - 0.970
R-factor	0.1308
Rwork	0.130
R-free	0.14210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5mnk
RMSD bond length	0.006
RMSD bond angle	0.975
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.030
High resolution limit [Å]	0.970	0.970
Number of reflections	125036	19736
<I/σ(I)>	12.02	2.23
Completeness [%]	99.5	98.1
Redundancy	4.8	4.2
CC(1/2)	0.997	0.816

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	ammonium sulfat, PEG 8000, ethylene glycol, HEPES