6TKJ

Tsetse thrombin inhibitor in complex with human alpha-thrombin - tetragonal 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 41 21 2
Unit cell lengths	114.977, 114.977, 62.512
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.560 - 2.810
R-factor	0.174
Rwork	0.170
R-free	0.24410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3u69
RMSD bond length	0.010
RMSD bond angle	1.339
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]	81.300	2.960
High resolution limit [Å]	2.810	2.810
Rmerge	0.093	1.138
Number of reflections	10690	1479
<I/σ(I)>	28.1	3.7
Completeness [%]	99.5	96.8
Redundancy	24.3	23.4
CC(1/2)	0.995	0.905

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