7BS1

Bovine Pancreatic Trypsin with benzamidine (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	54.450, 57.880, 66.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.090 - 1.500
R-factor	0.17
Rwork	0.169
R-free	0.18990
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]	34.090	34.090	1.590
High resolution limit [Å]	1.500	4.500	1.500
Rmerge	0.124	0.082	1.998
Rmeas	0.128	0.084	2.072
Total number of observations	502916
Number of reflections	32011	1155	5107
<I/σ(I)>	15.74	34.51	1.36
Completeness [%]	93.0	82.1	94.1
Redundancy	15.711	16.791	14.206
CC(1/2)	0.995	0.991	0.474

Crystallization Conditions

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