7BS5

Bovine Pancreatic Trypsin with 6-Methoxytryptamine (Cryo)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B2
Synchrotron site	SPring-8
Beamline	BL26B2
Temperature [K]	100
Detector technology	CCD
Collection date	2019-05-10
Detector	RAYONIX MX225-HS
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	54.841, 56.901, 66.570
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.490 - 1.170
R-factor	0.1673
Rwork	0.167
R-free	0.18010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1s0q
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.17)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.490	39.490	1.240
High resolution limit [Å]	1.170	3.500	1.170
Rmerge	0.076	0.031	1.128
Rmeas	0.082	0.033	1.241
Total number of observations	969101
Number of reflections	134160	5046	20849
<I/σ(I)>	15.39	57.92	1.44
Completeness [%]	99.2	99.9	95.1
Redundancy	7.223	7.653	5.802
CC(1/2)	0.999	0.999	0.541

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	PEG 3350