7BS4

Bovine Pancreatic Trypsin with 5-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	54.559, 58.673, 66.505
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.250 - 1.040
R-factor	0.1549
Rwork	0.154
R-free	0.17190
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]	33.250	33.250	1.100
High resolution limit [Å]	1.040	3.100	1.040
Rmerge	0.030	0.019	0.289
Rmeas	0.032	0.021	0.383
Total number of observations	1080974
Number of reflections	172721	7359	10344
<I/σ(I)>	31.94	79.34	2.69
Completeness [%]	86.4	98.3	32
Redundancy	6.258	7.398	2.306
CC(1/2)	1.000	1.000	0.846

Crystallization Conditions

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