1AU2

CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT PROPANONE INHIBITOR

Experimental procedure

Source type	ROTATING ANODE
Source details	SIEMENS
Temperature [K]	293
Detector technology	AREA DETECTOR
Collection date	1996-10
Detector	SIEMENS
Spacegroup name	P 43 21 2
Unit cell lengths	58.240, 58.240, 131.700
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 2.600
R-factor	0.24
Rwork	0.240
R-free	0.33300
Structure solution method	MR
Starting model (for MR)	1atk
RMSD bond length	0.020
RMSD bond angle	24.600 *
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	2.590
High resolution limit [Å]	2.400	2.400
Rmerge	0.092	0.320
Number of reflections	34271
<I/σ(I)>	6.3	1.6
Completeness [%]	92.0	74
Redundancy	4	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	4.5		18% PEG 8000, 0.12M LI2SO4, 0.06M SODIUM ACETATE, PH 4.5

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG8000	18 (%)
2	1	reservoir	sodium acetate	0.06 (M)
3	1	reservoir		0.12 (M)