7DI7

Falcilysin in complex with chloroquine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-09
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	93.940, 106.610, 127.810
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.200 - 1.820
R-factor	0.1771
Rwork	0.176
R-free	0.19840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3s5m
RMSD bond length	0.006
RMSD bond angle	0.815
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.200	1.887
High resolution limit [Å]	1.820	1.821
Rmerge	0.139	1.347
Number of reflections	115028	11325
<I/σ(I)>	16.88	1.94
Completeness [%]	99.9	99.61
Redundancy	13.5
CC(1/2)	0.999	0.700

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2 M sodium acetate trihydrate pH 8.0, 20% w/v PEG 3,350