3BEI

Crystal structure of the slow form of thrombin in a self_inhibited conformation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-C
Synchrotron site	APS
Beamline	14-BM-C
Temperature [K]	100
Detector technology	CCD
Collection date	2006-12-02
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9
Spacegroup name	P 43
Unit cell lengths	57.980, 57.980, 120.201
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.990 - 1.550
R-factor	0.193
Rwork	0.193
R-free	0.21500
Structure solution method	Refined directly
Starting model (for MR)	PDB ID code 2GP9
RMSD bond length	0.012
RMSD bond angle	1.700
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	1.610
High resolution limit [Å]	1.550	1.550
Rmerge	0.077	0.250
Number of reflections	55623
<I/σ(I)>	15.1	2.4
Completeness [%]	96.5	85.6
Redundancy	6	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	12.5% PEG 4000, 100mM HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K