9BOS

Human mesotrypsin (PRSS3) unliganded and in an active (E) conformation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	80
Detector technology	PIXEL
Collection date	2023-03-01
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.99999
Spacegroup name	P 41 21 2
Unit cell lengths	55.849, 55.849, 142.358
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.940 - 1.700
R-factor	0.241
Rwork	0.240
R-free	0.26220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.518
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.15rc3_3435)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.940	1.760
High resolution limit [Å]	1.700	1.700
Rmerge	0.117	1.951
Rmeas	0.120	2.004
Rpim	0.026	0.450
Number of reflections	25656	2494
<I/σ(I)>	19.2	2
Completeness [%]	99.8	99.52
Redundancy	21.2	19.15
CC(1/2)	0.997	0.952

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.1M MES pH 6.5, 15% PEG 20000