5JFD

Thrombin in complex with (S)-N-(2-(aminomethyl)-5-chlorobenzyl)-1-((benzylsulfonyl)-D-arginyl)pyrrolidine-2-carboxamide

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	2015-10-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91841
Spacegroup name	C 1 2 1
Unit cell lengths	69.367, 71.490, 72.135
Unit cell angles	90.00, 99.79, 90.00

Refinement procedure

Resolution	43.130 - 1.460
R-factor	0.1317
Rwork	0.130
R-free	0.16330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1h8d
RMSD bond length	0.012
RMSD bond angle	1.217
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.130	1.550
High resolution limit [Å]	1.460	1.460
Rmerge		0.470
Number of reflections	58841
<I/σ(I)>	15.9	2.2
Completeness [%]	97.3	95.3
Redundancy	2.8	2.8
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	20 mM Sodium dihydrogen phosphate ph 7.5, 350 mM NACl, 27% PEG 8000,