7S19

Crystal structure of cruzain with gallinamide analog from 2-indolyl series

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]	110
Detector technology	PIXEL
Collection date	2021-07-01
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.1159
Spacegroup name	P 32 2 1
Unit cell lengths	95.930, 95.930, 68.850
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	83.080 - 2.080
R-factor	0.2025
Rwork	0.200
R-free	0.24770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kku
RMSD bond length	0.019
RMSD bond angle	2.173
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	83.080	83.080	2.140
High resolution limit [Å]	2.080	9.310	2.080
Rmerge	0.420	0.070	5.558
Rmeas	0.431	0.072	5.721
Total number of observations	433389
Number of reflections	22026	290	1408
<I/σ(I)>	8.37	32.89	0.54
Completeness [%]	98.9	98.6	86.3
Redundancy	19.676	16.49	16.594
CC(1/2)	0.995	0.999	0.158

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	296	800mM Potassium Phosphate, pH 8.0; 100mM Calcium Chloride; Betaine hydrochloride