3VXF

X/N Joint refinement of Human alpha-thrombin-Bivalirudin complex PD5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-6A
Synchrotron site	Photon Factory
Beamline	BL-6A
Temperature [K]	298
Detector technology	CCD
Collection date	2009-06-13
Detector	ADSC QUANTUM 4r
Wavelength(s)	1.0
Spacegroup name	P 21 21 2
Unit cell lengths	80.998, 107.800, 45.888
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.873 - 2.752
R-factor	0.1855
Rwork	0.183
R-free	0.23390
RMSD bond length	0.016
RMSD bond angle	2.044
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	PHENIX ((PHENIX.REFINE: DEV_663))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.660
High resolution limit [Å]	1.600	3.450	1.600
Rmerge	0.051	0.036	0.332
Number of reflections	51182
<I/σ(I)>	34.5	45.6	5.2
Completeness [%]	95.6	75.3	97.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	298	THE CRYSTAL WAS OBTAINED BY A SITTING DROP VAPOR DIFFUSION AFTER MACROSEEDING. 2% (W/V) TO 10% (W/V) PEG4000, 100MM SODIUM ACETATE PD5.0. THE INITIAL CONCENTRATION OF THROMBIN-BIVALIRUDIN COMPLEX WAS 5MG/ML, pH 5.00, VAPOR DIFFUSION, SITTING DROP, temperature 298K
2