1BP4

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	100.540, 50.740, 62.280
Unit cell angles	90.00, 99.90, 90.00

Refinement procedure

Resolution	10.000 - 2.200
R-factor	0.19
Rwork	0.190
R-free	0.24000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1pip
RMSD bond length	0.010
RMSD bond angle	24.743 *
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	2.340
High resolution limit [Å]	2.200	2.200
Rmerge	0.088 *
Total number of observations	62560 *
Number of reflections	14458
<I/σ(I)>	7.9	1.8
Completeness [%]	95.0	60
Redundancy	4.3	2.3

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 (%)