6YHG

Thrombin in complex with D-Phe-Pro-m-methoxybenzylamide derivative (16a)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2014-05-09
Detector	MAR CCD 165 mm
Wavelength(s)	0.91841
Spacegroup name	C 1 2 1
Unit cell lengths	70.250, 71.251, 72.742
Unit cell angles	90.00, 100.61, 90.00

Refinement procedure

Resolution	35.626 - 1.330
R-factor	0.1244
Rwork	0.123
R-free	0.14510
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	1.410
High resolution limit [Å]	1.330	1.330
Number of reflections	80712	12906
<I/σ(I)>	18.9	3.23
Completeness [%]	99.7	99
Redundancy	3.8	3.7
CC(1/2)	1.000	0.820

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