1AYU

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

Experimental procedure

Source type	ROTATING ANODE
Source details	SIEMENS
Temperature [K]	293
Detector technology	AREA DETECTOR
Collection date	1996-02
Detector	SIEMENS
Spacegroup name	P 21 21 21
Unit cell lengths	38.330, 51.300, 103.860
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	6.000 - 2.200
R-factor	0.208
Rwork	0.208
R-free	0.31800
Structure solution method	MR
Starting model (for MR)	1atk
RMSD bond length	0.009
RMSD bond angle	23.900 *
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	2.440
High resolution limit [Å]	2.200	2.220
Rmerge	0.110	0.240
Number of reflections	9452
<I/σ(I)>	11	4
Completeness [%]	98.0	93
Redundancy	3	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	7	20 *	30% MPD, 0.1M MES, 0.1M TRIS-HCL, PH7.0

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	inhibitor	8 (mg/ml)
2	1	reservoir	MPD	30 (%)
3	1	reservoir	MES	0.1 (M)
4	1	reservoir	Tris-HCl	0.1 (M)