6YSX

Thrombin in complex with 4-amino-N-(5-methylisoxazol-3-yl)benzenesulfonamide (j80)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-04-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91841
Spacegroup name	C 1 2 1
Unit cell lengths	70.676, 71.420, 72.525
Unit cell angles	90.00, 100.35, 90.00

Refinement procedure

Resolution	43.562 - 1.480
R-factor	0.1348
Rwork	0.133
R-free	0.16170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zgb
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.562	1.570
High resolution limit [Å]	1.480	1.480
Number of reflections	58201	9232
<I/σ(I)>	9.89
Completeness [%]	98.4
Redundancy	3.4	3.3
CC(1/2)	1.000	0.900

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	20mM sodium dihydrogen phosphate pH 7.5 350mM NaCl 27% PEG 8000