7QP5

Crystal Structure of E. coli FhuF

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-12-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97934
Spacegroup name	C 1 2 1
Unit cell lengths	116.912, 73.574, 71.878
Unit cell angles	90.00, 113.44, 90.00

Refinement procedure

Resolution	65.950 - 1.920
R-factor	0.2115
Rwork	0.209
R-free	0.25200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	ALPHA FOLD MODEL
RMSD bond length	0.003
RMSD bond angle	0.559
Data reduction software	XDS (Feb 5, 2021)
Data scaling software	STARANISO (1.0.5)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20_4438)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.950	2.110
High resolution limit [Å]	1.920	1.920
Rmerge	0.078	0.567
Rpim	0.050	0.492
Number of reflections	25252	1127
<I/σ(I)>	9.3	1.4
Completeness [%]	52.7	10.7
Redundancy	3.3	2.1
CC(1/2)	0.997	0.560

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.2	298	Protein concentration 50 MG/ML, 0.2 M MGCL2.6H2O, 0.1 M TRIS-HCL PH 8.5, 30% W/V PEG 4000, Hanging drop vapor diffusion; 2 microliters protein + 2 microliters reservoir equilibrated against 500 microliters reservoir