6TKG

Tsetse thrombin inhibitor in complex with human alpha-thrombin - orthorhombic form at 12keV

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-10-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.033
Spacegroup name	P 21 21 21
Unit cell lengths	46.438, 81.124, 85.544
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.770 - 1.350
R-factor	0.1657
Rwork	0.164
R-free	0.19500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3u69
RMSD bond length	0.007
RMSD bond angle	0.946
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]	58.900	1.370
High resolution limit [Å]	1.350	1.350
Rmerge	0.073	2.340
Number of reflections	70747	3266
<I/σ(I)>	9.7	0.5
Completeness [%]	98.5	91.3
Redundancy	5.4	5
CC(1/2)	0.999	0.421

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