6YB6

Thrombin in complex with D-Phe-Pro-3-chloro-1,3-dihydroxybenzylamide derivative (13c)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-08-04
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.00000
Spacegroup name	C 1 2 1
Unit cell lengths	70.436, 71.200, 72.316
Unit cell angles	90.00, 100.20, 90.00

Refinement procedure

Resolution	35.587 - 1.330
R-factor	0.132
Rwork	0.131
R-free	0.15260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hd8
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.400	1.410
High resolution limit [Å]	1.330	1.330
Number of reflections	79740	12752
<I/σ(I)>	11.44	2.12
Completeness [%]	99.0	98.3
Redundancy	3.4	3.1
CC(1/2)	1.000	0.730

Crystallization Conditions

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