6T54

Thrombin in Complex with a D-Phe-Pro-2-bromothiophene Derivative

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	2016-04-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	C 1 2 1
Unit cell lengths	70.291, 71.383, 72.751
Unit cell angles	90.00, 100.57, 90.00

Refinement procedure

Resolution	43.560 - 1.570
R-factor	0.1393
Rwork	0.138
R-free	0.17020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ue7
RMSD bond length	0.008
RMSD bond angle	0.998
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.563	1.660
High resolution limit [Å]	1.569	1.570
Rmeas	0.078	0.612
Number of reflections	48561	7720
<I/σ(I)>	11.4	2.1
Completeness [%]	98.2	97
Redundancy	2.66	2.65
CC(1/2)	0.998	0.754

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	20 mM NaH2PO4, 350 mM NaCl, 27% (w/v) PEG8000