6BX8

Human Mesotrypsin (PRSS3) Complexed with Tissue Factor Pathway Inhibitor Variant (TFPI1-KD1-K15R-I17C-I34C)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	80
Detector technology	PIXEL
Collection date	2017-08-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97741
Spacegroup name	P 1
Unit cell lengths	35.137, 87.199, 90.840
Unit cell angles	94.81, 93.03, 92.46

Refinement procedure

Resolution	60.062 - 1.980
R-factor	0.1936
Rwork	0.192
R-free	0.22110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3p95 4bqd
Data reduction software	DIALS (1.2.2)
Data scaling software	Aimless (0.5.32)
Phasing software	MOLREP (11.5.05)
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.090	2.050
High resolution limit [Å]	1.980	1.980
Rmerge	0.067	0.249
Rmeas	0.095	0.352
Rpim	0.067	0.249
Number of reflections	70450	7014
<I/σ(I)>	6.5	2.5
Completeness [%]	97.4	93.7
Redundancy	1.7	1.7
CC(1/2)	0.970	0.887

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	298	0.2M Lithium Sulfate, 0.1M BIS-Tris-HCl pH 4.6, 25% v/v PEG 3350 (Anatrace Top96-27)