7V11

Factor XIa in Complex with Compound 2e

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-01-31
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9998
Spacegroup name	P 21 21 21
Unit cell lengths	59.615, 59.614, 66.857
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.658 - 1.472
R-factor	0.1574
Rwork	0.155
R-free	0.17510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sos
RMSD bond length	0.018
RMSD bond angle	1.570
Data reduction software	XDS (1_10_2014)
Data scaling software	XSCALE (1_10_2014)
Phasing software	PHENIX (1.10)
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.658	35.658	1.520
High resolution limit [Å]	1.472	6.610	1.472
Rmerge	0.058	0.024	0.923
Rmeas	0.063	0.027	1.004
Number of reflections	39335	509	2829
<I/σ(I)>	17.18	48.81	1.98
Completeness [%]	98.5	97.9	97.4
Redundancy	6.449	6.147	6.421
CC(1/2)	0.999	1.000	0.697

Crystallization Conditions

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