3DGV

Crystal structure of thrombin activatable fibrinolysis inhibitor (TAFI)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-3
Synchrotron site	ESRF
Beamline	ID14-3
Temperature [K]	100
Detector technology	CCD
Collection date	2005-05-02
Detector	ADSC QUANTUM 4
Wavelength(s)	0.933
Spacegroup name	P 41 21 2
Unit cell lengths	146.470, 146.470, 231.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.860 - 2.500
Rwork	0.205
R-free	0.24300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nsa
RMSD bond length	0.006
RMSD bond angle	0.887
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	90.000	2.600
High resolution limit [Å]	2.500	2.500
Rmerge	0.122	0.913
Number of reflections	86894
<I/σ(I)>	29.2	4.8
Completeness [%]	99.2	95.4
Redundancy	32.2	30.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	296	Protein solution: 8 mg/ml protein in 20 mM Tris-HCl, 120 mM NaCl at pH 7.4. reservoir solution: 100 mM Tris-HCl pH 8.0, 1.5 M ammonium sulfate, 2% benzamidine. 10 ul sodium malonate was added to the reservoir the next day after setting up the drop., VAPOR DIFFUSION, Hanging drop, temperature 296K