6TKH

Tsetse thrombin inhibitor in complex with human alpha-thrombin - orthorhombic form at 7keV

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-09-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.771
Spacegroup name	P 21 21 21
Unit cell lengths	46.437, 81.045, 85.338
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.670 - 1.900
R-factor	0.1626
Rwork	0.161
R-free	0.20030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3u69
RMSD bond length	0.005
RMSD bond angle	0.811
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.800	2.010
High resolution limit [Å]	1.900	1.900
Rmerge	0.078	0.714
Number of reflections	24586	3234
<I/σ(I)>	19.8	3.8
Completeness [%]	95.3	87.9
Redundancy	12.4	12
CC(1/2)	0.999	0.879

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M HEPES pH 7.5, 0.2 M ammonium acetate, 25 % (w/v) PEG 3350