5MHO

FXIIIa in complex with the inhibitor ZED2369

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-11-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91841
Spacegroup name	P 1
Unit cell lengths	56.555, 80.508, 102.904
Unit cell angles	88.20, 76.91, 82.23

Refinement procedure

Resolution	17.706 - 2.920
R-factor	0.2189
Rwork	0.217
R-free	0.24830
Starting model (for MR)	4kty
RMSD bond length	0.004
RMSD bond angle	0.674
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.110	3.090
High resolution limit [Å]	2.920	2.920
Rmerge		0.460
Number of reflections	37113
<I/σ(I)>	10.7	2
Completeness [%]	97.2	96.6
Redundancy	2.2	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	170 mM ammonium sulfate, 85 mM sodium cacodylate, 25.5 % PEG8000, 15 % glycerol