6T7H

Crystal structure of Thrombin in complex with macrocycle N14-PR4-A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-04
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9762
Spacegroup name	P 21 21 21
Unit cell lengths	64.664, 101.343, 119.129
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.960 - 2.320
R-factor	0.1962
Rwork	0.194
R-free	0.23920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6gwe
RMSD bond length	0.012
RMSD bond angle	1.917
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.960	2.410
High resolution limit [Å]	2.320	2.320
Rmerge	0.078	0.844
Number of reflections	34348	3248
<I/σ(I)>	22.7
Completeness [%]	99.7	97.2
Redundancy	13.6	13.7
CC(1/2)	1.000	0.906

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	18 % w/v PEG 4000 0.1 M Tris pH 9.0 0.3 M Sodium acetate trihydrate 20 % v/v Ethylene glycol