7V15

Factor XIa in Complex with Compound 2i

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	59.640, 59.780, 67.120
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.583 - 1.679
R-factor	0.1682
Rwork	0.167
R-free	0.19040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sos
Data reduction software	AUTOMAR (1.1.17)
Data scaling software	autoPROC (1.1.17)
Phasing software	PHENIX (1.13)
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.583	1.739
High resolution limit [Å]	1.679	1.679
Rmeas	0.054	0.885
Rpim	0.021	0.338
Number of reflections	26775	2764
<I/σ(I)>	18.4	2.2
Completeness [%]	95.4	99.64
Redundancy	6.2	6.7
CC(1/2)		0.880

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	293	24% PEG 4000, 100mM Na Citrate pH 5.0