8HO5

Falcilysin in complex with MMV665806

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	93.890, 106.290, 126.910
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.020 - 2.003
R-factor	0.1774
Rwork	0.177
R-free	0.18900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.112
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.074
High resolution limit [Å]	2.003	2.003
Rmerge	0.126	1.252
Rmeas	0.133	1.322
Rpim	0.042	0.416
Number of reflections	85579	8370
<I/σ(I)>	14.65	2.38
Completeness [%]	99.6	98.81
Redundancy	9.8	9.7
CC(1/2)	0.998	0.757

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293.15	0.039M Bicine, 0.061M TRIZMA base pH 8.5, 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