3VXE

Human alpha-thrombin-Bivalirudin complex at PD5.0

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	100
Detector technology	CCD
Collection date	2010-06-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.00
Spacegroup name	P 21 21 2
Unit cell lengths	79.787, 106.618, 45.574
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.250
R-factor	0.144
R-free	0.17800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	T 1TMT
RMSD bond length	0.014
RMSD bond angle	0.030
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.290
High resolution limit [Å]	1.250	1.250
Rmerge	0.046	0.360
Number of reflections	100096
<I/σ(I)>	40.2	3.7
Completeness [%]	92.9	89.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	298	10% W/V PEG 4000, 100mm sodium acetate pD5.0 at room temperature, VAPOR DIFFUSION, HANGING DROP, temperature 298K