1N6D

Tricorn protease in complex with tetrapeptide chloromethyl ketone derivative

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MPG/DESY, HAMBURG BEAMLINE BW6
Synchrotron site	MPG/DESY, HAMBURG
Beamline	BW6
Temperature [K]	100
Detector technology	CCD
Collection date	2001-08-25
Detector	MARRESEARCH
Wavelength(s)	1.05
Spacegroup name	P 1 21 1
Unit cell lengths	95.440, 245.430, 159.400
Unit cell angles	90.00, 104.79, 90.00

Refinement procedure

Resolution	20.000 * - 2.800
R-factor	0.285
Rwork	0.285
R-free	0.31500
Structure solution method	direct refinement
Starting model (for MR)	1k32
RMSD bond length	0.009
RMSD bond angle	1.250
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.840
High resolution limit [Å]	2.800	2.800
Rmerge	0.090 *	0.393 *
Total number of observations	372512 *
Number of reflections	172151
Completeness [%]	88.9	87
Redundancy	2.16

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5 *	290	isopropanol, MES, pH 6.4, VAPOR DIFFUSION, HANGING DROP, temperature 290K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	5 (mg/ml)
2	1	drop	Tris-HCl	20 (mM)	pH7.5
3	1	drop		100 (mM)
4	1	drop	beta-mercaptoethanol	2 (mM)
5	1	reservoir	isopropanol	12 (%)
6	1	reservoir	MES	100 (mM)	pH6.4