3PO1

Thrombin in complex with Benzothiazole Guanidine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2005-09-15
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	68.662, 71.414, 71.880
Unit cell angles	90.00, 99.82, 90.00

Refinement procedure

Resolution	27.176 - 1.650
R-factor	0.2287
Rwork	0.227
R-free	0.26040
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.367
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.5)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	70.890	27.176	1.690
High resolution limit [Å]	1.650	7.380	1.650
Rmerge	0.056	0.041	0.340
Total number of observations		1297	9255
Number of reflections	39772
<I/σ(I)>	13.6	13.9	2.2
Completeness [%]	96.8	92.6	95.3
Redundancy	3.3	2.9	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	7.3	298	0.05 M sodium phosphate, 28% PEG8000, pH 7.3, EVAPORATION, temperature 298K