2NQD

Crystal structure of cysteine protease inhibitor, chagasin, in complex with human cathepsin L

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X13
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X13
Temperature [K]	100
Detector technology	CCD
Collection date	2005-10-18
Detector	MAR CCD 165 mm
Wavelength(s)	0.8078
Spacegroup name	P 1 21 1
Unit cell lengths	59.270, 50.063, 65.008
Unit cell angles	90.00, 103.44, 90.00

Refinement procedure

Resolution	40.000 - 1.750
R-factor	0.15
Rwork	0.148
R-free	0.18800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2nnr 1cs8
RMSD bond length	0.015
RMSD bond angle	1.410
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	63.250	1.810
High resolution limit [Å]	1.740	1.740
Rmerge	0.061	0.399
Number of reflections	37521
<I/σ(I)>	12.1	3.3
Completeness [%]	98.9	92.5
Redundancy	3.6	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	291	20% iso-Propanol, 20% PEG 4000, 0.1M Na Citrate pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 291K