9BOT

Human mesotrypsin (PRSS3) unliganded and in autoinhibited (E*) conformation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	80
Detector technology	CCD
Collection date	2018-11-29
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.999995
Spacegroup name	P 21 21 21
Unit cell lengths	32.024, 77.700, 93.623
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.097 - 1.600
R-factor	0.1497
Rwork	0.147
R-free	0.19530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.773
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((dev_2902: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.100	1.660
High resolution limit [Å]	1.600	1.600
Rmerge	0.113	0.605
Rmeas	0.125	0.665
Rpim	0.053	0.272
Number of reflections	31270	2996
<I/σ(I)>	14.4	3.4
Completeness [%]	98.7	97.46
Redundancy	5.59	5.68
CC(1/2)	0.949	0.872

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	1.8M ammonium sulfate, 0.1M Bis-Tris pH 5.5