6YSJ

Thrombin in complex with 2-amino-1-(4-bromophenyl)ethan-1-one (j10)

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	2016-09-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91841
Spacegroup name	C 1 2 1
Unit cell lengths	70.451, 71.379, 72.448
Unit cell angles	90.00, 100.34, 90.00

Refinement procedure

Resolution	43.494 - 1.450
R-factor	0.1355
Rwork	0.134
R-free	0.16760
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]	50.000	1.540
High resolution limit [Å]	1.450	1.450
Number of reflections	60716	9627
<I/σ(I)>	14.59
Completeness [%]	97.0
Redundancy	2.9	2.9
CC(1/2)	1.000	0.760

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