6T0P

Cationic Trypsin in Complex with a D-Phe-Pro-2-aminopyridine derivative

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-18
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	54.568, 56.684, 66.647
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.310 - 1.190
R-factor	0.1239
Rwork	0.123
R-free	0.13750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5mnk
RMSD bond length	0.006
RMSD bond angle	0.908
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.179	1.260
High resolution limit [Å]	1.188	1.190
Rmeas	0.058	0.542
Number of reflections	66940	10620
<I/σ(I)>	14.98	2.76
Completeness [%]	99.6
Redundancy	5.71
CC(1/2)	0.999	0.858

Crystallization Conditions

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