6Y9H

Thrombin in complex with D-Phe-Pro-m-Trifluoromethylbenzylamide derivative (phe2)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-10-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	C 1 2 1
Unit cell lengths	70.333, 71.290, 72.534
Unit cell angles	90.00, 100.50, 90.00

Refinement procedure

Resolution	49.638 - 1.480
R-factor	0.1391
Rwork	0.138
R-free	0.16970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1h8d
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.640	1.570
High resolution limit [Å]	1.480	1.480
Number of reflections	57330	9094
<I/σ(I)>	10.5	2.25
Completeness [%]	97.5	95.9
Redundancy	3.1
CC(1/2)	1.000	0.700

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	20mM sodium dihydrogen phosphate ph 7.5 350mM NaCl 27% PEG 8000