6ZOV

ENTEROPEPTIDASE IN COMPLEX WITH COMPOUND 6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-08-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91587
Spacegroup name	P 21 21 21
Unit cell lengths	52.925, 147.517, 147.518
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	104.310 - 2.190
R-factor	0.2268
Rwork	0.226
R-free	0.25040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	NONE
RMSD bond length	0.011
RMSD bond angle	1.565
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	104.310	2.440
High resolution limit [Å]	2.190	2.190
Rmerge	0.107	0.487
Rmeas	0.126	0.571
Number of reflections	59929	16358
<I/σ(I)>	9.59	2.91
Completeness [%]	99.2	99.3
Redundancy	3.7	3.7
CC(1/2)	0.995	0.997

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.25	293	PEG20000