7QE8

Human cationic trypsin (TRY1) complexed with serine protease inhibitor Kazal type 1 (SPINK1)

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	2021-03-20
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9184
Spacegroup name	P 31 2 1
Unit cell lengths	77.626, 77.626, 187.349
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.750 - 2.900
R-factor	0.225
Rwork	0.223
R-free	0.24310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1TRN_A 1CGI_I
RMSD bond length	0.011
RMSD bond angle	1.619
Data reduction software	XDS (VERSION Feb 5, 2021)
Data scaling software	XDS (VERSION Feb 5, 2021)
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.080
High resolution limit [Å]	2.900	2.900
Rmeas	0.170	2.721
Number of reflections	15112	2371
<I/σ(I)>	16.32	1.2
Completeness [%]	99.8	99
Redundancy	19.1	19.4
CC(1/2)	0.999	0.550

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	293	1 ul protein solution (20 mg/mL in 20 mM HEPES, pH 7.4, 150 mM NaCl) + 1 ul well solution (15% PEG 4000, 0.3 M AS), cryo 15% PEG 4000, 0.3 M AS, 8% PEG 400