9R98

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

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)	1.735
Spacegroup name	P 1
Unit cell lengths	74.790, 80.410, 132.800
Unit cell angles	91.10, 91.33, 92.70

Refinement procedure

Resolution	49.050 - 3.300
R-factor	0.1772
Rwork	0.176
R-free	0.20490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.556
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	0.118	0.545
Rmeas	0.140	0.642
Rpim	0.074	0.335
Number of reflections	89842	9079
<I/σ(I)>	11.34	3.62
Completeness [%]	96.6	96.74
Redundancy	3.4	3.6
CC(1/2)	0.994	0.844

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