1JVQ

Crystal structure at 2.6A of the ternary complex between antithrombin, a P14-P8 reactive loop peptide, and an exogenous tetrapeptide

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	2001-03-03
Detector	ADSC QUANTUM 4
Wavelength(s)	1.488
Spacegroup name	P 1 21 1
Unit cell lengths	69.144, 100.622, 87.157
Unit cell angles	90.00, 104.42, 90.00

Refinement procedure

Resolution	40.600 * - 2.600
Rwork	0.204
R-free	0.25800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Human antithrombin binary complex PDB ID 1BR8
RMSD bond length	0.011
RMSD bond angle	24.100 *
Data reduction software	MOSFLM
Data scaling software	CCP4 ((TRUNCATE))
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.600 *	2.740
High resolution limit [Å]	2.600	2.600
Rmerge	0.103	0.648
Number of reflections	34380
<I/σ(I)>	6.5	1.4
Completeness [%]	99.8	95.1
Redundancy	3.7	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8 *	298	PEG 3350, ammonium fluoride, pH 7.0, VAPOR DIFFUSION, HANGING DROP at 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
2	1	reservoir	PEG4000	10-20 (%)
3	1	reservoir		0.1 (M)
4	1	reservoir	sodium cacodylate	50 (mM)	pH6.8
5	1	reservoir	glycerol	12 (%)	or without