6YHJ

Thrombin in complex with D-Phe-Pro-2-chlorothiophen derivative (16e)

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	2014-05-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91841
Spacegroup name	C 1 2 1
Unit cell lengths	70.285, 71.399, 72.560
Unit cell angles	90.00, 100.58, 90.00

Refinement procedure

Resolution	43.530 - 1.440
R-factor	0.1287
Rwork	0.127
R-free	0.15410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zgb
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]	43.530	1.530
High resolution limit [Å]	1.440	1.440
Number of reflections	63397	10134
<I/σ(I)>	10.73
Completeness [%]	99.2
Redundancy	3.4	3.3
CC(1/2)	1.000	0.870

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