8SOT

Structure of the PPIase domain of borrelial BB0108

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-02-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0332
Spacegroup name	C 1 2 1
Unit cell lengths	101.968, 38.835, 53.681
Unit cell angles	90.00, 106.00, 90.00

Refinement procedure

Resolution	31.470 - 1.990
R-factor	0.2028
Rwork	0.201
R-free	0.24540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.800
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.470	2.063
High resolution limit [Å]	1.990	1.990
Rmerge	0.060	0.270
Rmeas	0.070	0.320
Rpim	0.040	0.170
Number of reflections	13591	1297
<I/σ(I)>	13.52	3.67
Completeness [%]	96.5	92.17
Redundancy	3.1	3.2
CC(1/2)	0.996	0.915

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	288.15	10% 2 propanol, 0.1M Bicine, 30% PEG1500