8HO4

Falcilysin in complex with MMV000848

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	94.260, 106.610, 127.890
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.200 - 1.960
R-factor	0.1736
Rwork	0.172
R-free	0.20640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.971
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.030
High resolution limit [Å]	1.960	1.960
Rmerge	0.061	0.501
Rmeas	0.064	0.522
Rpim	0.017	0.146
Number of reflections	92720	8971
<I/σ(I)>	28
Completeness [%]	99.7	97.83
Redundancy	13.5	12.4
CC(1/2)	1.000	0.948

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293.15	0.05 M Sodium HEPES, 0.05M MOPS pH 7.5, 0.03 M sodium nitrate, 0.03 M sodium phosphate dibasic, 0.03 M ammonium sulfate, 20% (v/v) PEG 500 MME, 10% (w/v) PEG 20,000