1DVA

Crystal Structure of the Complex Between the Peptide Exosite Inhibitor E-76 and Coagulation Factor VIIA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-1
Synchrotron site	SSRL
Beamline	BL9-1
Temperature [K]	110
Detector technology	IMAGE PLATE
Collection date	1998-07-09
Detector	MARRESEARCH
Spacegroup name	P 1 21 1
Unit cell lengths	70.490, 55.260, 111.730
Unit cell angles	90.00, 99.48, 90.00

Refinement procedure

Resolution	50.000 - 3.000
R-factor	0.225 *
Rwork	0.225
R-free	0.29500
RMSD bond length	0.012
RMSD bond angle	2.000
Data reduction software	MOSFLM
Data scaling software	CCP4 ((TRUNCATE))
Phasing software	AMoRE
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.160
High resolution limit [Å]	3.000	3.000
Rmerge	0.104	0.262
Number of reflections	16915
<I/σ(I)>	6.2	2.7
Completeness [%]	97.5	99 *
Redundancy	2.9	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	5.5	292	PEG4000, t-butanol, sodium cacodylate, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 292K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG4000	20 (%(w/v))
2	1	reservoir	t-butanol	10 (%)
3	1	reservoir	sodium cacodylate	0.1 (M)