5QBY

Crystal structure of human Cathepsin-S with bound ligand

Replaces:  3MPE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2006-08-26
Detector	RIGAKU SATURN 944
Spacegroup name	C 1 2 1
Unit cell lengths	171.238, 34.376, 103.815
Unit cell angles	90.00, 125.10, 90.00

Refinement procedure

Resolution	33.870 - 2.250
R-factor	0.1725
Rwork	0.171
R-free	0.20370
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.327
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.880	2.330
High resolution limit [Å]	2.250	2.250
Rmerge	0.126	0.579
Number of reflections	24037
<I/σ(I)>	7.1
Completeness [%]	99.9	99.3
Redundancy	3.5	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	293	100MM SODIUM ACETATE PH 4.5, 200MM AMMONIUM ACETATE, 25% PEG 8000. PROTEIN CONCENTRATION 7 MG/ML, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 293K