3KSE

Unreduced cathepsin L in complex with stefin A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	CCD
Collection date	2008-08-20
Detector	MAR CCD 165 mm
Wavelength(s)	1.0
Spacegroup name	P 1
Unit cell lengths	35.233, 83.948, 83.906
Unit cell angles	118.07, 98.04, 98.04

Refinement procedure

Resolution	15.330 - 1.710
R-factor	0.155
Rwork	0.153
R-free	0.20400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kfq 1icf
RMSD bond length	0.025
RMSD bond angle	2.184
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	MAIN

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.720
High resolution limit [Å]	1.690	1.690
Rmerge	0.040	0.273
Number of reflections	86021
<I/σ(I)>	13.3
Completeness [%]	95.2	62.7
Redundancy	2	1.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	0.1M Tris-HCl, 16% PEG3000, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K