3ES3

Directing Noble Metal Ion Chemistry within a Designed Ferritin Protein. The Complex with Gold ions. Ferritin H8-H9x Mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE A1
Synchrotron site	CHESS
Beamline	A1
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 270
Wavelength(s)	0.98066
Spacegroup name	F 4 3 2
Unit cell lengths	181.564, 181.564, 181.564
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.942 - 2.795
R-factor	0.2237
Rwork	0.222
R-free	0.27510
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2Z6M; one monomer
RMSD bond length	0.006
RMSD bond angle	0.918
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	PHENIX ((phenix.refine))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.128	0.380
Number of reflections	6736
<I/σ(I)>	14.1	3.2
Completeness [%]	98.8	98.8
Redundancy	5.1	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	298	Protein solution (11.0 mG/mL H8 in unbuffered 3.0MM NaN3), 2.5mL of precipitant buffer (0.1 M sodium acetate (PH 4.6), 20%(V/V) isopropanol, 0.2M CaCl2), VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K. Soaking crystals were performed using a mother liquor (no calcium ions) with the addition of 0.5 mM AuCl3 for one week.