38YY

Crystal structure of Phosphoribosylaminoimidazole carboxylase from Burkholderia xenovorans in complex with 5'-sulfamoyladenosine

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	2026-07-26
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9786
Spacegroup name	P 21 21 21
Unit cell lengths	66.939, 171.320, 173.667
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.710 - 2.790
R-factor	0.1919
Rwork	0.189
R-free	0.24370
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.769
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((2.2.1_6174: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.960	2.860
High resolution limit [Å]	2.790	2.790
Rmerge	0.292	1.843
Rmeas	0.304	1.911
Rpim	0.082	0.504
Total number of observations	686655	52308
Number of reflections	50681	3662
<I/σ(I)>	9.3	1.7
Completeness [%]	100.0
Redundancy	13.5	14.3
CC(1/2)	0.994	0.730

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	291	Berkeley E6: 100 mM sodium citrate, pH 5.5, 200 mM sodium malonate, pH 5.0, 20% PEG 2000 MME, Overnight soak in 10mM 5'-O-sulfamoyladenosine. Puck: PSL-0413, Cryo: 100 mM sodium citrate tribasic/HCl pH 5.5, 200 mM sodium malonate dibasic pH 5.0, 33% PEG 2000 MME