1JMJ

Crystal Structure of Native Heparin Cofactor II

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX14.1
Synchrotron site	SRS
Beamline	PX14.1
Temperature [K]	100
Detector technology	CCD
Collection date	2000-11-07
Detector	ADSC QUANTUM 4
Wavelength(s)	1.4880
Spacegroup name	P 1 21 1
Unit cell lengths	74.730, 80.000, 92.240
Unit cell angles	90.00, 102.04, 90.00

Refinement procedure

Resolution	25.000 - 2.350
Rwork	0.208
R-free	0.24700 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	several serpins were tried best solution with native antithrombin
RMSD bond length	0.006
RMSD bond angle	1.300
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Phasing software	MOLREP
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.100 *	2.580
High resolution limit [Å]	2.350	2.350
Rmerge	0.140	0.450
Total number of observations	112978 *
Number of reflections	39178 *
<I/σ(I)>	4	1.5
Completeness [%]	88.0 *	72.9
Redundancy	2.9	1.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	8.5	298	MgCl2, Tris, PEG 4000, glycerol, pH 8.5, VAPOR DIFFUSION, HANGING DROP at 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	protein	8-10 (mg/ml)
2	1	1		0.06 (M)
3	1	1	PEG3350	6 (%)