3SOS

Benzothiazinone inhibitor in complex with FXIa

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Detector technology	CCD
Spacegroup name	P 21 21 21
Unit cell lengths	59.114, 59.548, 66.755
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.460 - 2.580
R-factor	0.20278
Rwork	0.199
R-free	0.27814
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	proprietary FXIa structure
RMSD bond length	0.011
RMSD bond angle	1.414
Data reduction software	d*TREK
Data scaling software	d*TREK
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall
Low resolution limit [Å]	44.460
High resolution limit [Å]	1.730
Number of reflections	7446

Crystallization Conditions

crystal ID	method	pH	temperature	details
1			293	Co-crystallization by adding seeds to the crystal drops using a Hampton seed hair. crystal. solutin: 0.1 M citrate pH 4.5 - 5.25, 22 - 24 % PEG4000. cryoprotectant: 75 % mother liquor + 25 % Glycerol, temperature 293K