4UD9

Thrombin in complex with 5-chlorothiophene-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	70.113, 71.362, 72.103
Unit cell angles	90.00, 100.38, 90.00

Refinement procedure

Resolution	35.681 - 1.124
R-factor	0.1262
Rwork	0.125
R-free	0.14080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1h8d
RMSD bond length	0.009
RMSD bond angle	1.380
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]	35.700	1.160
High resolution limit [Å]	1.120	1.120
Rmerge	0.040	0.410
Number of reflections	127839
<I/σ(I)>	21.8	3.11
Completeness [%]	96.7	76.3
Redundancy	6.3	4.2

Crystallization Conditions

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