1NPZ

Crystal structures of Cathepsin S inhibitor complexes

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	293
Detector technology	AREA DETECTOR
Collection date	2001-07-07
Detector	MARRESEARCH
Wavelength(s)	1.5418
Spacegroup name	H 3
Unit cell lengths	108.083, 108.083, 105.305
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 2.000
Rwork	0.192
R-free	0.21900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Search model consists of a polyalanine homology model of cathepsin S constructed from cathepsin K (PDB code 1atk) and Cathepsin L from the procathepsin L (PDB code 1cj1)
RMSD bond length	0.010 *
RMSD bond angle	1.500
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.091 *
Total number of observations	83669 *
Number of reflections	30379 *
<I/σ(I)>	7.5
Completeness [%]	98.5	96.1
Redundancy	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5 *	22 *	Sodium Acetate, Ammonium Sulphate, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10.2 (mg/ml)
2	1	drop	sodium cacodylate	0.1 (M)	pH6.5
3	1	drop	ammonium sulfate	0.2 (M)
4	1	drop	PEG4000	20 (%)
5	1	reservoir	sodium acetate	0.1 (M)	pH4.6
6	1	reservoir	ammonium sulfate	0.2 (M)
7	1	reservoir	PEG4000	10 (%)