7S18

Crystal structure of cruzain with gallinamide analog from 2-biaryl 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	I 41 2 2
Unit cell lengths	99.500, 99.500, 85.370
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	70.360 - 2.140
R-factor	0.2013
Rwork	0.197
R-free	0.28940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kku
RMSD bond length	0.013
RMSD bond angle	1.898
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]	70.360	70.360	2.200
High resolution limit [Å]	2.140	9.570	2.140
Rmerge	0.068	0.037	5.573
Rmeas	0.070	0.038	5.680
Total number of observations	306358
Number of reflections	12135	174	871
<I/σ(I)>	21.31	58.36	0.89
Completeness [%]	100.0	100	100
Redundancy	25.246	17.943	26.749
CC(1/2)	1.000	1.000	0.481

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.3	296	3.2 M Sodium Chloride; 0.1 M Sodium Citrate pH 5.3; 0.01 M Sarcosine