1AYW

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

Experimental procedure

Source type	ROTATING ANODE
Source details	SIEMENS
Temperature [K]	293
Detector technology	AREA DETECTOR
Collection date	1996-07
Detector	SIEMENS
Spacegroup name	P 43 21 2
Unit cell lengths	57.680, 57.680, 131.120
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 2.400
R-factor	0.237
Rwork	0.237
R-free	0.37900
Structure solution method	MR
Starting model (for MR)	1atk
RMSD bond length	0.008
RMSD bond angle	24.000 *
Data reduction software	XENGEN
Data scaling software	XENGEN
Phasing software	X-PLOR
Refinement software	X-PLOR

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	2.560
High resolution limit [Å]	2.400	2.400
Rmerge	0.052	0.230
Number of reflections	8365
<I/σ(I)>	19.6	3
Completeness [%]	91.0	61
Redundancy	4	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	4.5		22.5% PEG 8000, 0.075M SODIUM ACETATE, 0.15M LITHIUM ACETATE, PH4.5

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG8000	22.5 (%)
2	1	reservoir	sodium acetate	0.075 (M)
3	1	reservoir	lithium sulfate	0.15 (M)