6OT7

Bimetallic dodecameric cage design 3 (BMC3) 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)	1.11583
Spacegroup name	H 3 2
Unit cell lengths	126.700, 126.700, 167.800
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	91.830 - 1.850
R-factor	0.1836
Rwork	0.183
R-free	0.21060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3m4b
RMSD bond length	0.008
RMSD bond angle	0.867
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	91.830	91.830	1.900
High resolution limit [Å]	1.850	8.270	1.850
Rmerge	0.096	0.037	2.377
Rmeas	0.101	0.039	2.498
Rpim	0.031
Number of reflections	85783	976	6342
<I/σ(I)>	13.7	47.51	1.04
Completeness [%]	100.0	100	100
Redundancy	10.32	11.244	10.553
CC(1/2)	0.999	0.999	0.468

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	Protein solution of: 2.2 mM protein with 1.65 mM Fe and 3 mM Zn premixed briefly 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 (NH4)2SO4