6Z48

Crystal structure of Thrombin in complex with macrocycle X1vE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97949
Spacegroup name	P 1 21 1
Unit cell lengths	56.251, 100.573, 108.897
Unit cell angles	90.00, 90.11, 90.00

Refinement procedure

Resolution	73.880 - 2.270
Rwork	0.189
R-free	0.24250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6gwe
Data reduction software	Aimless
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	108.020	2.350
High resolution limit [Å]	2.270	2.270
Rmerge	0.041	0.253
Number of reflections	52645	4712
<I/σ(I)>	16.7
Completeness [%]	93.9
Redundancy	2
CC(1/2)	0.998	0.794

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	100 mM MOPS/sodium HEPES pH 7.5, 12.5% w/v PEG 1000, 12.5% w/v PEG 3350, 12.5% v/v MPD