6O55

Crystal Structure of N5-carboxyaminoimidazole ribonucleotide mutase (PurE) from Legionella pneumophila

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2019-02-07
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	C 1 2 1
Unit cell lengths	137.280, 88.560, 52.510
Unit cell angles	90.00, 111.77, 90.00

Refinement procedure

Resolution	48.336 - 1.700
R-factor	0.1489
Rwork	0.148
R-free	0.18190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3oow
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.336	48.336	1.740
High resolution limit [Å]	1.700	7.600	1.700
Rmerge	0.051	0.020	0.603
Rmeas	0.060	0.024	0.710
Total number of observations	235703
Number of reflections	63895	745	4748
<I/σ(I)>	16.68	45.22	2.4
Completeness [%]	99.5	98.5	99.8
Redundancy	3.689	3.533	3.605
CC(1/2)	0.999	0.999	0.861

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	290	LepnA.01377.a.B1.PS38521 at 19 mg/ml was mixed 1:1 with MCSG-1(a3): 0.2 M sodium chloride, 0.1 M sodium phosphate/potassium phosphate pH 6.2, 10% (w/v) PEG 8000. Tray: 305565a3, puck: ywm0-1.