8ASE

Crystal structure of Thrombin in complex with macrocycle T3

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	2022-06-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.8856
Spacegroup name	P 21 21 21
Unit cell lengths	44.201, 120.311, 128.808
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.810 - 2.550
Rwork	0.200
R-free	0.25000
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]	41.810	2.660
High resolution limit [Å]	2.550	2.550
Rmerge	0.180
Number of reflections	23267	2943
<I/σ(I)>	10
Completeness [%]	100.0
Redundancy	9.7
CC(1/2)	0.996	0.770

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	100 mM Bis-Tris, 200 mM ammonium sulfate, 25% w/v PEG 3350 pH 5.5