6T0M

Cationic Trypsin in Complex with a D-Phe-Pro-diaminopyridine 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
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	54.454, 56.756, 66.691
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.220 - 1.510
R-factor	0.1494
Rwork	0.148
R-free	0.17090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5mnk
RMSD bond length	0.007
RMSD bond angle	0.935
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]	43.223	1.600
High resolution limit [Å]	1.507	1.510
Rmeas	0.060	0.537
Number of reflections	33113	5172
<I/σ(I)>	17.54	3.12
Completeness [%]	99.4
Redundancy	5.75
CC(1/2)	0.999	0.858

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.2 M (NH4)2SO4, 0.1 M imidazole, 0.1% (w/v) sodium azide, 25-27% (w/v) PEG8000