6TKL

Non-cleavable tsetse thrombin inhibitor in complex with human alpha-thrombin

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	46.928, 81.309, 86.284
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.140 - 1.300
R-factor	0.1471
Rwork	0.145
R-free	0.17580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3u69
RMSD bond length	0.010
RMSD bond angle	1.142
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]	59.200	1.390
High resolution limit [Å]	1.300	1.300
Rmerge	0.037	1.180
Number of reflections	81946	10228
<I/σ(I)>	19.7	1.2
Completeness [%]	99.9	100
Redundancy	6.4	6.4
CC(1/2)	0.999	0.639

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, 28 % (w/v) PEG 3350