7BS6

Bovine Pancreatic Trypsin with 2-Methyltryptamine (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	54.613, 58.560, 66.859
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.430 - 1.040
R-factor	0.1523
Rwork	0.152
R-free	0.16190
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]	33.430	33.430	1.100
High resolution limit [Å]	1.040	3.100	1.040
Rmerge	0.035	0.031	0.090
Rmeas	0.038	0.034	0.119
Total number of observations	1093152
Number of reflections	172677	7072	10513
<I/σ(I)>	35.46	58.49	7.82
Completeness [%]	86.1	94.3	32.4
Redundancy	6.331	7.024	2.325
CC(1/2)	0.999	0.998	0.984

Crystallization Conditions

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