6GWE

Crystal structure of Thrombin bound to P2 macrocycle

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-23
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.0725
Spacegroup name	P 21 21 21
Unit cell lengths	55.943, 80.914, 159.430
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	79.720 - 2.300
R-factor	0.188
Rwork	0.186
R-free	0.24400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3u69
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	79.720	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.100	0.650
Number of reflections	61933	3269
<I/σ(I)>	9	2
Completeness [%]	99.9	99.9
Redundancy	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	25% ethylene glycol 100 mM MES pH 6.2 15% w/v PEG 3350