8BO7

COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 34

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-08-23
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.9762
Spacegroup name	P 21 21 21
Unit cell lengths	59.760, 60.670, 67.470
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.575 - 1.250
Rwork	0.117
R-free	0.15700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	in house model
RMSD bond length	0.015
RMSD bond angle	1.811
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.575	1.300
High resolution limit [Å]	1.250	1.250
Rmeas	0.081
Number of reflections	68020	7341
<I/σ(I)>	17.09	2.5
Completeness [%]	99.3
Redundancy	13.3
CC(1/2)	0.999	0.785

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1M citrate buffer pH 4.5 and 20-30% PEG4000