7JUJ

Cruzain bound to Gallinamide inhibitor

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	2020-06-24
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.11587
Spacegroup name	P 43 21 2
Unit cell lengths	139.850, 139.850, 163.150
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	9.840 - 2.200
R-factor	0.2047
Rwork	0.201
R-free	0.26650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kku
RMSD bond length	0.013
RMSD bond angle	1.816
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	9.840	2.260
High resolution limit [Å]	2.200	2.200
Number of reflections	82446	6011
<I/σ(I)>	11.83	0.43
Completeness [%]	100.0	99.9
Redundancy	26.6	26.8
CC(1/2)	0.998	0.212

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.7	296	0.82 M Potassium phosphate, pH 9.7; 0.01 M Betaine hydrochloride