9ZMV

Crystal structure of an Iole protein from Brucella melitensis (orthorhombic 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 21 21 21
Unit cell lengths	48.015, 64.086, 101.834
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.430 - 2.100
R-factor	0.1918
Rwork	0.190
R-free	0.22760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.556
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((2.0_5904: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.010	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.212	1.279
Rmeas	0.227	1.363
Rpim	0.080	0.467
Total number of observations	150860	12909
Number of reflections	19031	1544
<I/σ(I)>	7.5	1.7
Completeness [%]	100.0
Redundancy	7.9	8.4
CC(1/2)	0.994	0.583

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-0614, Cryo: direct