6SY3

Cationic Trypsin in Complex with a D-DiPhe-Pro-pyridine derivative

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	2019-03-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	54.485, 56.535, 66.585
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.800 - 0.950
R-factor	0.1237
Rwork	0.123
R-free	0.13380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5mnk
RMSD bond length	0.005
RMSD bond angle	0.944
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]	43.096	1.010
High resolution limit [Å]	0.950	0.950
Rmeas	0.043	0.580
Number of reflections	127390	19451
<I/σ(I)>	16.04	1.77
Completeness [%]	98.0
Redundancy	4.11
CC(1/2)	0.999	0.740

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, 25-27% (w/v) PEG8000