7V0Z

Factor XIa in Complex with Compound 2a

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	2017-03-31
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	59.825, 59.690, 67.244
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.700 - 1.800
R-factor	0.1784
Rwork	0.176
R-free	0.20240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sos
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX (1.10)
Refinement software	PHENIX (1.19.2.4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.830
High resolution limit [Å]	1.800	4.880	1.800
Rmerge	0.097	0.047	0.707
Rmeas	0.106	0.051	0.792
Rpim	0.042	0.021	0.351
Total number of observations	143942
Number of reflections	23034	1279	1122
<I/σ(I)>	6.5
Completeness [%]	100.0	99.8	99.8
Redundancy	6.2	5.8	5
CC(1/2)		0.997	0.700

Crystallization Conditions

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