2NNR

Crystal structure of chagasin, cysteine protease inhibitor from Trypanosoma cruzi

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X11
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X11
Temperature [K]	100
Detector technology	CCD
Collection date	2005-01-25
Detector	MAR CCD 165 mm
Wavelength(s)	0.8123
Spacegroup name	P 31 1 2
Unit cell lengths	49.546, 49.546, 187.576
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.000 - 1.700
R-factor	0.187
Rwork	0.186
R-free	0.21600
Structure solution method	MAD
RMSD bond length	0.014
RMSD bond angle	1.538
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	Auto-Rickshaw
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.500	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.038	0.444
Number of reflections	29434
<I/σ(I)>	38.3	4
Completeness [%]	99.6	100
Redundancy	7.8	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	1.5M Lithium Sulfate, 0.1M Hepes pH 8.5, protein concentration 8 mg/ml, VAPOR DIFFUSION, HANGING DROP, temperature 291K
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	1.5M Lithium Sulfate, 0.1M Hepes pH 8.5, protein concentration 8 mg/ml, VAPOR DIFFUSION, HANGING DROP, temperature 291K
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	1.5M Lithium Sulfate, 0.1M Hepes pH 8.5, protein concentration 8 mg/ml, VAPOR DIFFUSION, HANGING DROP, temperature 291K
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	1.5M Lithium Sulfate, 0.1M Hepes pH 8.5, protein concentration 8 mg/ml, VAPOR DIFFUSION, HANGING DROP, temperature 291K