9YL6

Crystal structure of as-isolated Fe(III)Fe(III) Streptomyces griseoflavus HrmI

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-07-03
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.979497
Spacegroup name	C 1 2 1
Unit cell lengths	106.203, 74.688, 51.115
Unit cell angles	90.00, 103.52, 90.00

Refinement procedure

Resolution	37.340 - 1.400
R-factor	0.1704
Rwork	0.170
R-free	0.18330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.034
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX (1.19.2-4158)
Refinement software	PHENIX (1.19.2-4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.340	1.450
High resolution limit [Å]	1.400	1.400
Rmerge	0.050	1.127
Rmeas	0.054	1.230
Rpim	0.020	0.484
Number of reflections	75436	7379
<I/σ(I)>	20.54	1.43
Completeness [%]	98.8	97.04
Redundancy	6.9
CC(1/2)	1.000	0.647

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	294	0.1 M Tris pH 7.0, 0.3 M MgCl2, 15% PEG 8000