7BRX

Bovine Pancreatic Trypsin with 5-Methoxytryptamine (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	54.900, 58.600, 67.440
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.060 - 1.350
R-factor	0.1631
Rwork	0.162
R-free	0.18080
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]	40.060	40.060	1.430
High resolution limit [Å]	1.350	4.050	1.350
Rmerge	0.189	0.041	5.602
Rmeas	0.197	0.043	5.866
Total number of observations	637860
Number of reflections	48183	1926	7575
<I/σ(I)>	21.12	57.73	3.32
Completeness [%]	99.4	98.4	99.8
Redundancy	13.238	12.851	12.438
CC(1/2)	0.999	0.998	0.198

Crystallization Conditions

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