7BS0

Bovine Pancreatic Trypsin with aniline (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	55.180, 59.310, 67.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.610 - 1.850
R-factor	0.1785
Rwork	0.177
R-free	0.21150
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]	44.610	44.610	1.910
High resolution limit [Å]	1.800	5.400	1.800
Rmerge	0.269	0.105	1.447
Rmeas	0.311	0.121	1.681
Total number of observations	71024
Number of reflections	20096	787	3226
<I/σ(I)>	4.22	11.42	0.84
Completeness [%]	94.6	88	95.6
Redundancy	3.534	3.773	3.397
CC(1/2)	0.968	0.981	0.307

Crystallization Conditions

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