6OT8

Bimetallic hexameric cage design 4 (BMC4) from cytochrome cb562

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-14
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.33312
Spacegroup name	P 63 2 2
Unit cell lengths	87.000, 87.000, 63.300
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.470 - 1.500
R-factor	0.1922
Rwork	0.190
R-free	0.21810
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.084
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.470	48.470	1.540
High resolution limit [Å]	1.500	6.710	1.500
Rmerge	0.053	0.033	1.936
Rmeas	0.054	0.034	2.010
Rpim	0.012
Number of reflections	37652	484	1334
<I/σ(I)>	26.6	68.06	1.23
Completeness [%]	87.7	99.6	42.2
Redundancy	19.51	19.878	13.792
CC(1/2)	1.000	1.000	0.488

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	Protein solution of: 2.2 mM protein with 1.05 mM Fe and 3 mM Zn premixed 1 hour prior to crystallisation. Drops were 1ul + 1 ul of protein solution and the following mother liquor: 30% PEG400, 0.1 M HEPES pH 7.5, 0.2 M MgCl2