3ERZ

Directing Noble Metal Ion Chemistry within a Designed Ferritin Protein. Mercury Ions on the Three-Fold Channel

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Wavelength(s)	0.98066
Spacegroup name	P 4 21 2
Unit cell lengths	170.941, 170.941, 190.144
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.799 - 3.056
R-factor	0.202
Rwork	0.199
R-free	0.25600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.233
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]	29.000	3.160
High resolution limit [Å]	3.060	3.060
Rmerge	0.144	0.370
Number of reflections	47331
<I/σ(I)>	9.6	2.7
Completeness [%]	88.0	91.7
Redundancy	4.1	4

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 (0.1M sodium acetate (PH 4.6), 20%(v/v) isopropanol, 0.2M CaCl2), VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K. Soaking experiment performed with mercury ions using the mother liquor without calcium ions.