4W5C

Crystal structure analysis of cruzain with three Fragments: 1 (N-(1H-benzimidazol-2-yl)-1,3-dimethyl-pyrazole-4-carboxamide), 6 (2-amino-4,6-difluorobenzothiazole) and 9 (N-(1H-benzimidazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazole-4-carboxamide).

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]	100
Detector technology	CCD
Collection date	2012-12-08
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.115
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	29.980 - 3.270
R-factor	0.195
Rwork	0.193
R-free	0.23600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kku
RMSD bond length	0.010
RMSD bond angle	1.255
Data reduction software	MOSFLM
Data scaling software	XSCALE
Refinement software	PHENIX ((PHENIX.REFINE: 1.8_1069))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000
High resolution limit [Å]	3.270
Rmerge	0.080
Number of reflections	25366
<I/σ(I)>	17.8	2.89
Completeness [%]	98.4	99.1
Redundancy	8.1	7.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.1M Hepes pH 7.5, 1.2M K/Na Tartrate