6DWR

Trypsin serine protease modified with the protease inhibitor cyanobenzylsulfonylfluoride

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 31 2 1
Unit cell lengths	54.614, 54.614, 106.267
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.210 - 1.319
R-factor	0.1507
Rwork	0.149
R-free	0.18680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4i8g
RMSD bond length	0.007
RMSD bond angle	1.057
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.210	1.340
High resolution limit [Å]	1.319	1.319
Number of reflections	44011	2070
<I/σ(I)>	17.8
Completeness [%]	99.8	96.3
Redundancy	9.2	6.1
CC(1/2)	0.999	0.441

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	22% PEG8000, 0.225 M ammonium sulfate, 0.1 M Hepes (pH 7.5), 10% isopropanol