9R97

DhhP of Borrelia burgdorferi in complex with AMP (SAD/Mn)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-04-05
Detector	DECTRIS EIGER2 X CdTe 16M
Wavelength(s)	1.77
Spacegroup name	P 1
Unit cell lengths	74.760, 80.350, 132.860
Unit cell angles	91.15, 91.28, 92.70

Refinement procedure

Resolution	49.050 - 3.300
R-factor	0.169
Rwork	0.167
R-free	0.20410
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.558
Data reduction software	XDS (built 20241002)
Data scaling software	XDS (built 20241002)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.050	3.418
High resolution limit [Å]	3.300	3.300
Rmerge	0.081	0.350
Rmeas	0.096	0.412
Rpim	0.050	0.215
Number of reflections	90557	9126
<I/σ(I)>	13.75	4.97
Completeness [%]	98.5	97.23
Redundancy	3.6	3.6
CC(1/2)	0.997	0.917

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	20% v/v PEG 500 MME; 10% w/v PEG 20.000; 100mM Gly-Gly/AMPD pH 8.5; 0.3% w/v CHAPS; 0.3% w/v CHAPSO; 0.3% w/v Sodium glycocholate hydrate; 0.3% w/v Taurocholic acid sodium salt hydrate; 3% DMSO