8CC4

LasB bound to phosphonic acid based inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-01-04
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.03
Spacegroup name	P 2 21 21
Unit cell lengths	44.404, 77.114, 152.205
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.400 - 2.700
R-factor	0.206
Rwork	0.203
R-free	0.26050
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.763
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((1.19.1_4122: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.400	2.830
High resolution limit [Å]	2.100	2.700
Rmerge	0.190	0.598
Rpim	0.075	0.242
Number of reflections	14190	1888
<I/σ(I)>	6.8
Completeness [%]	96.4
Redundancy	5.9
CC(1/2)	0.990	0.864

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		291	0.1 M Tris-Cl pH 8.5, and 1.6 Ammonium sulfate.