1ITO

Crystal Structure Analysis of Bovine Spleen Cathepsin B-E64c complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS IIC
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	72.578, 72.578, 141.835
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 2.300 *
Rwork	0.197
R-free	0.23900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qdq
RMSD bond length	0.006
RMSD bond angle	24.970 *
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.300
High resolution limit [Å]	2.300 *	2.286
Rmerge	0.092	0.211
Total number of observations	58117 *
Number of reflections	15102
Completeness [%]	84.3	62.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5 *	15 *	Sodium phosphate, pH 3.5, VAPOR DIFFUSION, HANGING DROP, temperature 288K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	9 (mg/ml)
2	1	reservoir	acetate	50 (mM)	pH4.5
3	1	reservoir	sodium phosphate	2.8 (M)