1ATK

CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH THE COVALENT INHIBITOR E-64

Experimental procedure

Source type	ROTATING ANODE
Source details	SIEMENS
Temperature [K]	287
Detector technology	AREA DETECTOR
Collection date	1995-10-25
Detector	SIEMENS
Spacegroup name	P 21 21 21
Unit cell lengths	38.400, 50.700, 104.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	7.000 - 2.200
R-factor	0.215
Rwork	0.215
R-free	0.31000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	9pap
RMSD bond length	0.007
RMSD bond angle	22.800 *
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	2.340
High resolution limit [Å]	2.200	2.200
Rmerge	0.095	0.190
Total number of observations	33493 *
Number of reflections	10418
<I/σ(I)>	14	2.94
Completeness [%]	95.0	80
Redundancy	3.2	2.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	6.2	20 *	PROTEIN CRYSTALLIZED FROM 10% PEG 8000, 0.1 M NA/K PHOSPHATE AT PH 6.2 CONTAINING 0.2 M NACL AT ROOM TEMPERATURE BY VAPOR DIFFUSION., vapor diffusion

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	8 (mg/ml)
2	1	reservoir	PEG8000	10 (%)
3	1	reservoir	sodium potassium phosphate	0.1 (M)
4	1	reservoir		0.2 (M)