6T89

Thrombin in complex with (S)-N-(tert-butyl)-4-(3-(3-carbamimidoylphenyl)-2-((2',4'-dimethoxy-[1,1'-biphenyl])-3-sulfonamido)propanoyl)piperazine-1-carboxamide (MI-498)

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	71.914, 71.829, 72.158
Unit cell angles	90.00, 100.95, 90.00

Refinement procedure

Resolution	35.422 - 2.000
R-factor	0.1741
Rwork	0.172
R-free	0.21520
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]	43.950	2.120
High resolution limit [Å]	2.000	2.000
Number of reflections	24300	3865
<I/σ(I)>	8.24	2.09
Completeness [%]	98.7	97.2
Redundancy	3.5	3.6
CC(1/2)	0.990	0.780

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