7U4C

Borrelia burgdorferi HtpG N-terminal domain (1-228) in complex with BX-2819

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	50.385, 52.428, 159.039
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.030 - 2.280
R-factor	0.2086
Rwork	0.206
R-free	0.23220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hhu
RMSD bond length	0.002
RMSD bond angle	0.401
Data scaling software	Aimless
Phasing software	PHENIX (1.20_4459)
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.030	2.340
High resolution limit [Å]	2.280	2.280
Rmerge	0.050	0.274
Rmeas	0.070	0.387
Rpim	0.050	0.274
Number of reflections	19889	1938
<I/σ(I)>	7.8	2.46
Completeness [%]	99.7	99.85
Redundancy	2	2
CC(1/2)	0.996	0.697

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298.15	0.2 M magnesium chloride, 0.1 M Bis-Tris HCl, pH 5.5, 22.5% PEG3350