1PFG

Strategy to design inhibitors: Structure of a complex of Proteinase K with a designed octapeptide inhibitor N-Ac-Pro-Ala-Pro-Phe-DAla-Ala-Ala-Ala-NH2 at 2.5A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	CONVENTIONAL Cu
Temperature [K]	277
Detector technology	IMAGE PLATE
Collection date	1995-10-03
Detector	MARRESEARCH
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	68.000, 68.000, 107.700
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 2.500
Rwork	0.167
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1pek
RMSD bond length	0.018
RMSD bond angle	2.600
Data reduction software	MOSFLM
Data scaling software	CCP4 ((TRUNCATE))
Phasing software	AMoRE
Refinement software	PROLSQ

Data quality characteristics

	Overall
Low resolution limit [Å]	20.000
High resolution limit [Å]	2.500
Rmerge	0.069 *
Total number of observations	49646 *
Number of reflections	7647
Completeness [%]	83.0

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	16 *	50mM Tris, 1mM CaCl2, 1M NaHNO3, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (%(w/v))
2	1	drop	Tris-HCl	50 (mM)
3	1	drop		1 (mM)	pH6.5
4	1	reservoir		1 (M)