8ASF

Crystal structure of Thrombin in complex with macrocycle T1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-01-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.8856
Spacegroup name	P 1
Unit cell lengths	44.458, 70.226, 72.636
Unit cell angles	62.75, 76.56, 75.83

Refinement procedure

Resolution	38.060 - 2.580
Rwork	0.195
R-free	0.24000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6z48
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.090	2.670
High resolution limit [Å]	2.580	2.580
Rmerge	0.084
Number of reflections	20556	20556
<I/σ(I)>	5.3
Completeness [%]	86.9
Redundancy	3
CC(1/2)	0.989	0.885

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	293	100 mM sodium acetate, 50 mM magnesium chloride hexahydrate, 8% w/v PEG 3350, pH 4.5