7V12

Factor XIa in Complex with Compound 2f

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-26
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	58.604, 59.627, 66.686
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.796 - 1.631
R-factor	0.1866
Rwork	0.183
R-free	0.22360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sos
RMSD bond length	0.009
RMSD bond angle	1.009
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX (1.10)
Refinement software	PHENIX (1.10)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.660
High resolution limit [Å]	1.630	4.420	1.630
Rmerge	0.085	0.056	0.847
Rmeas	0.097	0.063	1.067
Rpim	0.047	0.027	0.638
Total number of observations	89404
Number of reflections	25830	1629	1007
<I/σ(I)>	10.2
Completeness [%]	86.6	99.3	68.2
Redundancy	3.5	5.1	2.4
CC(1/2)		0.995	0.541

Crystallization Conditions

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