1NQC

Crystal structures of Cathepsin S inhibitor complexes

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2001-07-07
Detector	ADSC QUANTUM 4
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	36.900, 76.500, 101.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.800
Rwork	0.199
R-free	0.21900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Search model consists of a polyalanine homolgy 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	1.400
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.148 *
Total number of observations	207486 *
Number of reflections	25170 *
<I/σ(I)>	6.4
Completeness [%]	91.4	50.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	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	10.8 (mg/ml)
2	1	drop	sodium acetate	0.125 (M)	pH5.5
3	1	drop	ammonium sulfate	1.5 (M)
4	1	drop	methyl pentanediol	10 (%)
5	1	drop	MPD	1 (%)
6	1	reservoir	sodium acetate	0.1 (M)	pH5.5
7	1	reservoir	ammonium sulfate	1.2 (M)