9ZMU

Crystal structure of an Iole protein from Brucella melitensis (hexagonal P form)

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	2025-10-03
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9786
Spacegroup name	P 65 2 2
Unit cell lengths	47.806, 47.806, 492.577
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.400 - 1.980
R-factor	0.2521
Rwork	0.250
R-free	0.29390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.847
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]	492.580	2.030
High resolution limit [Å]	1.980	1.980
Rmerge	0.227	2.542
Rmeas	0.230	2.579
Rpim	0.039	0.428
Total number of observations	866595	62289
Number of reflections	25281	1757
<I/σ(I)>	21.1	1.9
Completeness [%]	100.0
Redundancy	34.3	35.5
CC(1/2)	0.998	0.539

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	MPH D1: 20%(v/v) PEG 500 MME, 10%(w/v) PEG 20000, 100 mM Imidazole/MES, pH 6.5, 20 mM 1,6-Hexanediol, 20 mM 1-Butanol, 20 mM 1,2-Propanediol, 20 mM 2-Propanol, 20 mM 1,4-Butanediol and 20 mM 1,3-Propanediol. BrmeA.18154.a.B2.PW39413 at 8 mg/mL. plate 20332 D1 drop 1, Puck: PSL-0613, Cryo: direct