4QH6

Crystal structure of cruzain with nitrile inhibitor N-(2-AMINOETHYL)-NALPHA-BENZOYL-L-PHENYLALANINAMIDE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	80
Detector technology	CCD
Collection date	2012-10-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.11587
Spacegroup name	P 43 21 2
Unit cell lengths	137.790, 137.790, 166.480
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.731 - 3.130
R-factor	0.2062
Rwork	0.204
R-free	0.24430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kku
RMSD bond length	0.005
RMSD bond angle	0.866
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall
Low resolution limit [Å]	34.731
High resolution limit [Å]	3.130
Rmerge	0.128
Number of reflections	28790
Completeness [%]	99.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	290	0.1M Hepes pH 7.5, 1.2M K/Na tartrate, VAPOR DIFFUSION, HANGING DROP, temperature 290.0K