6OT9

Bimetallic dodecameric cage design 1 (BMC1) from cytochrome cb562

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.98008
Spacegroup name	H 3 2
Unit cell lengths	125.640, 125.640, 166.350
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.270 - 2.400
R-factor	0.2228
Rwork	0.217
R-free	0.27180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3m4b
RMSD bond length	0.009
RMSD bond angle	1.036
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]	39.920	39.920	2.460
High resolution limit [Å]	2.400	10.730	2.400
Rmerge	0.185	0.073	2.986
Rmeas	0.195	0.077	3.146
Rpim	0.061
Number of reflections	38245	427	2875
<I/σ(I)>	8.1	27.71	0.96
Completeness [%]	99.8	97.3	100
Redundancy	10.29	9.44	10.072
CC(1/2)	0.998	0.997	0.501

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	Protein solution: 2.1 mM protein, 1.05 mM Fe, 2 mM Zn added 1 hour prior to crystallisation. 1 ul + 1ul drops from protein solution and following mother liquor; 22.5% PEG400, 0.1 M HEPES pH 7.5, 0.2 M NaCl