6TKI

Tsetse thrombin inhibitor in complex with human alpha-thrombin - tetragonal form at 12.7keV

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-05-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976
Spacegroup name	P 41 21 2
Unit cell lengths	112.696, 112.696, 60.207
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.040 - 1.800
R-factor	0.1827
Rwork	0.181
R-free	0.21430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3u69
RMSD bond length	0.005
RMSD bond angle	0.777
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]	79.700	1.900
High resolution limit [Å]	1.800	1.800
Rmerge	0.066	1.541
Number of reflections	36431	5163
<I/σ(I)>	15.8	1.2
Completeness [%]	99.8	98.9
Redundancy	6.5	6.6
CC(1/2)	0.999	0.604

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.05 M sodium cacodylate pH 6.5, 0.01 M magnesium sulfate, 2 M ammonium sulfate