6T9V

Bovine Trypsin in complex with the synthetic inhibitor (S)-3-(3-(4-(3-(tert-butyl)ureido)piperidin-1-yl)-2-((3'-fluoro-4'-(hydroxymethyl)-[1,1'-biphenyl])-3-sulfonamido)-3-oxopropyl)benzimidamide (MI-1904)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 31 2 1
Unit cell lengths	55.464, 55.464, 109.142
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.964 - 1.126
R-factor	0.131242213971
Rwork	0.130
R-free	0.15214
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zfs
RMSD bond length	0.007
RMSD bond angle	0.961
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.190
High resolution limit [Å]	1.126	1.130
Number of reflections	73657	11320
<I/σ(I)>	18.14	3.2
Completeness [%]	99.2	95.5
Redundancy	9.487	8.81
CC(1/2)	0.999	0.935

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		291	100 mM Imidazole pH 8.0, 100 mM Ammoniumsulfate, 20-25 % PEG8000, 0.1% Sodium-azide, 1 mM Ligand, Protein at 10-20 mg/mL