8SQQ

Crystal Structure of Bacterioferritin (Bfr) from Brucella abortus (Apo Cubic Form 2, F16L mutant)

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	2022-03-14
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9795
Spacegroup name	F 4 3 2
Unit cell lengths	171.516, 171.516, 171.516
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.350 - 2.250
R-factor	0.1917
Rwork	0.189
R-free	0.24550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.139
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21rc1_4933: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.880	2.320
High resolution limit [Å]	2.250	2.250
Rmerge	0.206	2.857
Rmeas	0.209	2.892
Rpim	0.033	0.448
Total number of observations	419133	39593
Number of reflections	10780	961
<I/σ(I)>	18.1	1.9
Completeness [%]	100.0
Redundancy	38.9	41.2
CC(1/2)	0.999	0.668

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	291	Berkeley G7: 1.5M ammonium sulfate, 5% (v/v) MPD, 100 mM sodium acetate pH 4.5, BrabA.00028.a.A1.PW39164 at 10 mg/mL. Plate: 10390, well G7 drop 2. Puck: PSL-1810, Cryo: 2.5M lithium sulfate