8SQR

Crystal Structure of Bacterioferritin (Bfr) from Brucella abortus (iron bound, 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	P 4 3 2
Unit cell lengths	113.032, 113.032, 113.032
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.630 - 1.650
R-factor	0.1738
Rwork	0.173
R-free	0.18620
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.902
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]	46.150	1.680
High resolution limit [Å]	1.650	1.650
Rmerge	0.167	3.939
Rmeas	0.168	3.972
Rpim	0.022	0.507
Total number of observations	1761720	95600
Number of reflections	30324	1571
<I/σ(I)>	22.8	1.7
Completeness [%]	100.0
Redundancy	58.1	60.9
CC(1/2)	1.000	0.728

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	291	21% MPD, 0.4M MgCl2, 0.1M Ac pH 4.6, BrabA.00028.a.A1.PW39164 at 10 mg/mL. Plate: Liu-S-066, well G9, 2. Puck: PSL-1801, Cryo: 35% MPD + crystallant. 5 minute soak in 25 mM ferrous ammonium sulfate in cryo