7PHX

Tsetse thrombin inhibitor in complex with human alpha-thrombin - acid-stable sulfotyrosine analogue

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	2018-01-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97926
Spacegroup name	P 21 21 21
Unit cell lengths	43.700, 80.788, 85.891
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.950 - 1.800
R-factor	0.1848
Rwork	0.183
R-free	0.22100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6tkg
RMSD bond length	0.008
RMSD bond angle	1.005
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.950	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.039	0.536
Rpim	0.023	0.340
Number of reflections	27532	1617
<I/σ(I)>	14.8	1.9
Completeness [%]	96.0	97
Redundancy	3.3	3.2
CC(1/2)	0.999	0.834

Crystallization Conditions

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