7V16

Factor XIa in Complex with Compound 2j

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	2018-07-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	59.230, 59.880, 67.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.653 - 1.505
R-factor	0.1672
Rwork	0.166
R-free	0.19420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sos
RMSD bond length	0.005
RMSD bond angle	0.801
Data reduction software	autoPROC (1.1.7)
Data scaling software	autoPROC (1.1.7)
Phasing software	PHENIX (1.10)
Refinement software	PHENIX (1.10)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.653	1.559
High resolution limit [Å]	1.505	1.505
Rmeas	0.059	0.995
Rpim	0.025	0.391
Number of reflections	38036	3729
<I/σ(I)>	16.4	2.2
Completeness [%]	98.9	98.03
Redundancy	6.5	6.4
CC(1/2)		0.720

Crystallization Conditions

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