6R2W

Crystal structure of the super-active FVIIa variant VYT in complex with tissue factor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I911-3
Synchrotron site	MAX II
Beamline	I911-3
Temperature [K]	100
Detector technology	CCD
Collection date	2014-03-06
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	71.310, 80.040, 123.380
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.580 - 1.250
R-factor	0.1714
Rwork	0.170
R-free	0.19380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dan
Data reduction software	XDS (March 30, 2013)
Data scaling software	XSCALE (July 4, 2012 BUILT=20130706)
Phasing software	PHASER (2.5.7)
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.580	36.580	1.300
High resolution limit [Å]	1.250	10.000	1.250
Rmerge	0.098	0.027	3.542
Rmeas	0.105	0.029	4.135
Total number of observations	1469961
Number of reflections	190625	442	20346
<I/σ(I)>	12.26	80.35	0.44
Completeness [%]	97.8	97.1	95.2
Redundancy	7.711	13.197	3.721
CC(1/2)	0.999	1.000	0.136

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	295	0.1 M sodium citrate, pH 5.6, 15.6 % (w/v) PEG 3350, 12 % (v/v) 1-Propanol