6YIV

Trypsin inhibitor in complex with bovine trypsin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
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	54.264, 58.164, 67.093
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.060 - 0.950
R-factor	0.1252
Rwork	0.125
R-free	0.13450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5mnk
RMSD bond length	0.006
RMSD bond angle	0.977
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	1.010
High resolution limit [Å]	0.950	0.950
Number of reflections	130966	19891
<I/σ(I)>	29.44	4.56
Completeness [%]	97.7	92.6
Redundancy	4.63	3.6
CC(1/2)	1.000	0.940

Crystallization Conditions

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