4UDW

Thrombin in complex with 1-(2R)-2-amino-3-phenyl-propanoyl-N-(2, 5dichlorophenyl)methylpyrrolidine-2-carboxamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	113
Detector technology	PIXEL
Collection date	2013-11-14
Detector	DECTRIS PILATUS 6M
Spacegroup name	C 1 2 1
Unit cell lengths	69.640, 71.106, 72.327
Unit cell angles	90.00, 100.44, 90.00

Refinement procedure

Resolution	71.131 - 1.160
R-factor	0.1247
Rwork	0.124
R-free	0.14130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1h8d
RMSD bond length	0.012
RMSD bond angle	1.506
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	71.130	1.200
High resolution limit [Å]	1.160	1.160
Rmerge	0.020	0.470
Number of reflections	116096
<I/σ(I)>	25.92	2.7
Completeness [%]	97.0	87.9
Redundancy	4.4	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5		SEE MATERIALS AND METHODS SECTION OF PUBLICATION, pH 7.5