6YMP

Thrombin in complex with 3-((5-(tert-butyl)isoxazol-3-yl)methyl)oxetan-3-amine (j54)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-11
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.91841
Spacegroup name	C 1 2 1
Unit cell lengths	70.520, 71.369, 72.515
Unit cell angles	90.00, 100.36, 90.00

Refinement procedure

Resolution	35.684 - 1.420
R-factor	0.1324
Rwork	0.131
R-free	0.15380
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]	43.520	1.510
High resolution limit [Å]	1.420	1.420
Number of reflections	66387	10705
<I/σ(I)>	14.18
Completeness [%]	99.4
Redundancy	3.4	3.5
CC(1/2)	1.000	0.830

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