5AHG

Thrombin in complex with ((4-chlorophenyl)sulfamoyl))diemethylamine

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	70.222, 71.263, 72.216
Unit cell angles	90.00, 100.48, 90.00

Refinement procedure

Resolution	43.407 - 1.240
R-factor	0.1241
Rwork	0.123
R-free	0.14400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ue7
RMSD bond length	0.011
RMSD bond angle	1.428
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]	43.410	1.280
High resolution limit [Å]	1.240	1.240
Rmerge	0.040	0.530
Number of reflections	95099
<I/σ(I)>	14.1	2.2
Completeness [%]	96.1	90.2
Redundancy	3.4	3.3

Crystallization Conditions

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