1BQI

USE OF PAPAIN AS A MODEL FOR THE STRUCTURE-BASED DESIGN OF CATHEPSIN K INHIBITORS. CRYSTAL STRUCTURES OF TWO PAPAIN INHIBITOR COMPLEXES DEMONSTRATE BINDING TO S'-SUBSITES.

Experimental procedure

Source type	ROTATING ANODE
Source details	SIEMENS
Temperature [K]	287
Detector technology	AREA DETECTOR
Collection date	1995-06
Detector	SIEMENS
Spacegroup name	C 1 2 1
Unit cell lengths	101.000, 50.990, 62.480
Unit cell angles	90.00, 99.60, 90.00

Refinement procedure

Resolution	10.000 - 2.500
R-factor	0.217
Rwork	0.217
R-free	0.30600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1pip
RMSD bond length	0.011
RMSD bond angle	24.859 *
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]	10.000	2.640
High resolution limit [Å]	2.500	2.540
Rmerge	0.137	0.370
Total number of observations	41190 *
Number of reflections	11412
<I/σ(I)>	5.9	1.5
Completeness [%]	91.0	91
Redundancy	3.6	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	8.5		pH 8.5

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	Tris-HCl	0.1 (M)
2	1	reservoir	trisodium citrate	0.5 (M)
3	1	reservoir	PEG600	20 (%)