6T53

Thrombin in Complex with a D-Phe-Pro-p-benzylamine 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	2016-10-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	C 1 2 1
Unit cell lengths	70.167, 71.412, 72.475
Unit cell angles	90.00, 100.57, 90.00

Refinement procedure

Resolution	38.410 - 1.350
R-factor	0.1305
Rwork	0.129
R-free	0.15060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ue7
RMSD bond length	0.007
RMSD bond angle	1.018
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]	43.493	1.430
High resolution limit [Å]	1.350	1.350
Rmeas	0.063	0.614
Number of reflections	75527	12186
<I/σ(I)>	13.25	2.3
Completeness [%]	98.0
Redundancy	3.05
CC(1/2)	0.999	0.802

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