7BRZ

Bovine Pancreatic Trypsin with 2-Methyltryptamine (Room Temperature)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B2
Synchrotron site	SPring-8
Beamline	BL26B2
Temperature [K]	293
Detector technology	CCD
Collection date	2019-05-09
Detector	RAYONIX MX225-HS
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	54.920, 58.590, 67.640
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.470 - 1.300
R-factor	0.1619
Rwork	0.161
R-free	0.18270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1s0q
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.7.16)
Refinement software	PHENIX (1.17)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.470	34.470	1.380
High resolution limit [Å]	1.300	3.900	1.300
Rmerge	0.135	0.043	2.551
Rmeas	0.143	0.046	2.735
Number of reflections	54168	2161	8674
<I/σ(I)>	15.19	44.13	2.19
Completeness [%]	99.3	98.9	98.8
Redundancy	8.624	8.579	8.045
CC(1/2)	0.998	0.999	0.407

Crystallization Conditions

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