1PJ8

Structure of a ternary complex of proteinase K, mercury and a substrate-analogue hexapeptide at 2.2 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	OTHER
Temperature [K]	290
Detector technology	IMAGE PLATE
Collection date	1993-10-25
Detector	MARRESEARCH
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	68.280, 68.280, 107.870
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 * - 2.200
R-factor	0.17
Rwork	0.170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1pek
RMSD bond length	0.020 *
RMSD bond angle	0.023
Data reduction software	MOSFLM
Data scaling software	CCP4 ((TRUNCATE))
Phasing software	AMoRE
Refinement software	PROLSQ

Data quality characteristics

	Overall
Low resolution limit [Å]	14.000
High resolution limit [Å]	2.200
Rmerge	0.065 *
Total number of observations	44167 *
Number of reflections	13168
Completeness [%]	96.0
Redundancy	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	4 *	20mg/ml HgCl2, 50mM Tris, 1M NaNO3, 10mM CaCl2, pH 6.5, VAPOR DIFFUSION, temperature 277K

Crystallization Reagents in Literatures

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