1AU0

CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT SYMMETRIC DIACYLAMINOMETHYL KETONE INHIBITOR

Experimental procedure

Source type	ROTATING ANODE
Source details	SIEMENS
Temperature [K]	293
Detector technology	AREA DETECTOR
Collection date	1996-12
Detector	SIEMENS
Spacegroup name	P 43 21 2
Unit cell lengths	57.750, 57.750, 131.120
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 2.600
R-factor	0.217
Rwork	0.217
R-free	0.36500
Structure solution method	MR
Starting model (for MR)	1atk
RMSD bond length	0.008
RMSD bond angle	24.200 *
Data reduction software	XENGEN
Data scaling software	XENGEN
Phasing software	X-PLOR (3.1)
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	2.950
High resolution limit [Å]	2.600	2.600
Rmerge	0.089	0.270
Number of reflections	36083
<I/σ(I)>	13	3.6
Completeness [%]	98.0	96
Redundancy	5	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	4.2		10% ISOPROPANOL,0.1M NAPO4-CITRATE, PH4.2

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	isopropanol	10 (%)
2	1	reservoir		0.1 (M)