9W8G

Crystal structure of Staphylococcus aureus cysteine-free ScdA with bound iron, determined by molecular replacement and Fe anomalous signal

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	100
Detector technology	CCD
Collection date	2022-05-07
Detector	RAYONIX MX300-HS
Wavelength(s)	1.7388
Spacegroup name	P 21 21 21
Unit cell lengths	69.020, 92.535, 110.921
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.510 - 3.500
R-factor	0.1902
Rwork	0.185
R-free	0.23830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	9j47
RMSD bond length	0.009
RMSD bond angle	1.018
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.650
High resolution limit [Å]	3.500	3.500
Rpim	0.130
Number of reflections	17318	1756
<I/σ(I)>	7
Completeness [%]	100.0
Redundancy	6.5
CC(1/2)		0.527

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M CaCl2, 0.1 M MES pH 6, 20% PEG 6000