6T8A

Thrombin in complex with diphenyl ((4-carbamimidoylphenyl)((S)-1-((R)-3-cyclohexyl 2-((phenylmethyl)sulfonamido)propanoyl)pyrrolidine-2-carboxamido)methyl)phosphonate (MI-492)

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	IMAGE PLATE
Collection date	2018-05-17
Detector	MAR scanner 345 mm plate
Wavelength(s)	0.9184
Spacegroup name	C 1 2 1
Unit cell lengths	70.570, 71.302, 72.651
Unit cell angles	90.00, 100.61, 90.00

Refinement procedure

Resolution	38.500 - 1.620
R-factor	0.1609
Rwork	0.160
R-free	0.18530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1h8d
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]	43.590	1.720
High resolution limit [Å]	1.620	1.620
Number of reflections	43325	6912
<I/σ(I)>	14.91	2.43
Completeness [%]	96.2	96
Redundancy	3.5	3.7
CC(1/2)	0.990	0.790

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	20 mM sodium dihydrogen phosphate ph 7.5 350 mM NaCl 27 % PEG 8000