11TE

Crystal Structure of ATP phosphoribosyltransferase from Bordetella pertussis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2026-02-22
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9786
Spacegroup name	P 41 21 2
Unit cell lengths	83.269, 83.269, 63.770
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.260 - 1.550
R-factor	0.1947
Rwork	0.193
R-free	0.21860
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.038
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((2.0_5936: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.260	1.580
High resolution limit [Å]	1.550	1.550
Rmerge	0.139	2.934
Rmeas	0.142	2.992
Rpim	0.028	0.583
Total number of observations	866284	41677
Number of reflections	33158	1595
<I/σ(I)>	22.1	1.4
Completeness [%]	100.0
Redundancy	26.1	26.1
CC(1/2)	0.991	0.595

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	291	Proplex G4: 100 mM Tris, pH 8.0, 2 M Ammonium sulfate. BopeA.19523.a.B2.PW39511 at 21.3 mg/mL. 2 mM AMP and 4 mM MgCl2 added prior to crystallization but no electron density was observed for these. plate 20737 G4 drop 2, Puck: PSL-1515, Cryo: 70% crystallant + 30% glycerol