7BS7

Bovine Pancreatic Trypsin with aniline (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	54.707, 58.569, 66.832
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.420 - 1.040
R-factor	0.1589
Rwork	0.158
R-free	0.16900
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]	33.420	33.420	1.110
High resolution limit [Å]	1.040	3.110	1.040
Rmerge	0.059	0.048	0.378
Rmeas	0.063	0.051	0.501
Total number of observations	1101914
Number of reflections	173623	7391	12078
<I/σ(I)>	18.08	39.75	1.9
Completeness [%]	87.6	99.3	37.7
Redundancy	6.347	7.675	2.303
CC(1/2)	0.999	0.998	0.758

Crystallization Conditions

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