1MH0

Crystal structure of the anticoagulant slow form of thrombin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2002-03-23
Detector	ADSC QUANTUM 4
Wavelength(s)	0.978
Spacegroup name	P 21 21 21
Unit cell lengths	60.530, 72.890, 161.490
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 * - 2.800
R-factor	0.2191
Rwork	0.219
R-free	0.27500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ppb
RMSD bond length	0.008
RMSD bond angle	24.500 *
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000
High resolution limit [Å]	2.800
Rmerge	0.111 *	0.453 *
Total number of observations	70807 *
Number of reflections	16577
Completeness [%]	90.9	78 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	7.4 *	25 *	PEG 2000-Monomethyl ether, Tris-Cl, pH 7.6, VAPOR DIFFUSION, HANGING DROP at 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	mutant	5.6 (mg/ml)
2	1	drop	choline chloride	50 (mM)
3	1	drop	Tris	20 (mM)	pH7.4
4	1	reservoir	PEG2000 MME	14 (%)
5	1	reservoir	Tris	0.1 (M)	pH7.6