6YDY

Cationic Trypsin in Complex with a D-Phe-Pro-benzylamine derivative

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	Incoatec IµS
Temperature [K]	113
Detector technology	IMAGE PLATE
Collection date	2020-02-21
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 31 2 1
Unit cell lengths	54.600, 54.600, 108.536
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.730 - 1.450
R-factor	0.1597
Rwork	0.158
R-free	0.18470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5mnk
RMSD bond length	0.007
RMSD bond angle	0.930
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.349	1.540
High resolution limit [Å]	1.450	1.450
Rmeas	0.084	0.436
Number of reflections	32247	4692
<I/σ(I)>	17.81	5.07
Completeness [%]	94.8	90.6
Redundancy	9.32	9.25
CC(1/2)	0.998	0.946

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	0.1 M (NH4)2SO4, 0.1 M imidazole, 0.1% sodium azide, 25% (w/v) PEG8000