7QE9

Human cationic trypsin (TRY1) complexed with serine protease inhibitor Kazal type 1 N34S (SPINK1 N34S)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-23
Detector	DECTRIS PILATUS3 S 2M
Wavelength(s)	0.9184
Spacegroup name	P 31 2 1
Unit cell lengths	76.555, 76.555, 189.719
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 2.100
Rwork	0.193
R-free	0.23360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1TRN_A 1CGI_I
RMSD bond length	0.013
RMSD bond angle	1.838
Data reduction software	XDS (VERSION Feb 5, 2021)
Data scaling software	XDS (VERSION Feb 5, 2021)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.220
High resolution limit [Å]	2.100	2.100
Rmeas	0.179	3.256
Number of reflections	38593	6081
<I/σ(I)>	14.8	1
Completeness [%]	99.8	98.7
Redundancy	19.7	19.4
CC(1/2)	0.999	0.411

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