7V10

Factor XIa in Complex with Compound 2d

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-08-29
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.540
Spacegroup name	P 21 21 21
Unit cell lengths	59.411, 59.693, 67.154
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.615 - 1.798
R-factor	0.1942
Rwork	0.190
R-free	0.23000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sos
RMSD bond length	0.007
RMSD bond angle	0.933
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	1.830
High resolution limit [Å]	1.798	4.880	1.798
Rmerge	0.140	0.082	0.990
Rmeas	0.161	0.093	1.185
Rpim	0.076	0.042	0.642
Number of reflections	20090	1246	794
<I/σ(I)>	7.3
Completeness [%]	88.0	98.2	71.6
Redundancy	4	4.7	3.2
CC(1/2)		0.993	0.524

Crystallization Conditions

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