9ZOK

Crystal structure of Phosphoribosylaminoimidazole carboxylase from Burkholderia xenovorans (ADP complex)

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	2025-11-10
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9786
Spacegroup name	P 21 21 21
Unit cell lengths	66.914, 169.040, 170.130
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.090 - 2.090
R-factor	0.1697
Rwork	0.168
R-free	0.20420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.029
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((2.0_5765: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.090	2.140
High resolution limit [Å]	2.090	2.090
Rmerge	0.164	1.706
Rmeas	0.170	1.773
Rpim	0.046	0.482
Total number of observations	1546549	112015
Number of reflections	114968	8370
<I/σ(I)>	12.5	1.6
Completeness [%]	100.0
Redundancy	13.5	13.4
CC(1/2)	0.998	0.758

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	291	BRK E6: 100 mM sodium citrate, pH 5.5, 200 mM sodium malonate, pH 5.0, 20% PEG 2000 MME. BuxeA.00036.a.B2.PW39468 at 23.8 mg/mL. Cocrystallization with 3mM ADP, plate 20558 E6 drop 2, Puck: PSL-1915, Cryo: 20% PEG 200 + 80% crystallant