7DIA

Falcilysin in complex with mefloquine

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	93.460, 105.740, 126.350
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.770 - 1.550
R-factor	0.1753
Rwork	0.174
R-free	0.19700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3s5m
RMSD bond length	0.006
RMSD bond angle	0.893
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.770	1.606
High resolution limit [Å]	1.550	1.551
Rmerge	0.077	1.397
Rmeas	0.080
Rpim	0.022	0.400
Number of reflections	180861	17886
<I/σ(I)>	23.27
Completeness [%]	100.0	99.68
Redundancy	13.4	13
CC(1/2)	1.000	0.706

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2 M sodium acetate trihydrate pH 7.0, 20% w/v PEG 3,350