7BS2

Bovine Pancreatic Trypsin with serotonin (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	55.090, 58.520, 67.580
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.240 - 1.800
R-factor	0.1485
Rwork	0.146
R-free	0.19240
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]	44.240	44.240	1.590
High resolution limit [Å]	1.500	4.500	1.500
Rmerge	0.255	0.099	2.033
Rmeas	0.292	0.112	2.340
Total number of observations	119669
Number of reflections	32490	1213	4943
<I/σ(I)>	4.71	14.84	0.63
Completeness [%]	90.9	82.4	88.2
Redundancy	3.683	3.889	3.66
CC(1/2)	0.977	0.985	0.198

Crystallization Conditions

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