1NB5

Crystal structure of stefin A in complex with cathepsin H

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	90
Detector technology	CCD
Collection date	2001-12-10
Detector	ADSC QUANTUM 4
Wavelength(s)	0.933
Spacegroup name	P 21 21 21
Unit cell lengths	91.629, 97.575, 162.188
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 2.400
Rwork	0.235
R-free	0.27400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1stf 8pch
RMSD bond length	0.013
RMSD bond angle	1.870
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	MAIN

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	99.000 *	2.530
High resolution limit [Å]	2.400	2.400
Rmerge	0.104 *	0.342 *
Total number of observations	1185453 *
Number of reflections	56687
<I/σ(I)>		4.3
Completeness [%]	98.4	96.8
Redundancy	20.9	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	4.2	22 *	PEG 4000, ammonium sulphate, sodium acetate, cadmium chloride, pH 4.2, VAPOR DIFFUSION, SITTING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG4000	18 (%(w/v))
2	1	reservoir	ammonium sulfate	0.18 (M)
3	1	reservoir	sodium acetate	0.1 (M)	pH4.2
4	1	drop	protein	7 (mg/ml)
5	1	drop		40 (mM)