6OT4

Bimetallic dodecameric cage design 2 (BMC2) from cytochrome cb562

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	H 3 2
Unit cell lengths	126.140, 126.140, 168.210
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.540 - 1.400
R-factor	0.1663
Rwork	0.166
R-free	0.19090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3m4b
RMSD bond length	0.010
RMSD bond angle	1.101
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]	39.250	39.250	1.440
High resolution limit [Å]	1.400	6.260	1.400
Rmerge	0.056	0.021	1.830
Rmeas	0.059	0.022	2.004
Rpim	0.019
Number of reflections	195424	2200	14465
<I/σ(I)>	20.3	78.58	0.84
Completeness [%]	99.4	99.1	98.9
Redundancy	9.54	10.155	6.138
CC(1/2)	1.000	1.000	0.410

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	Protein solution: 2.2 mM protein with 1.65 mM Fe and 2 mM Zn added 1 hour before crystallisation. 1 ul to 1 ul drops with following mother liquor: 30% PEG400, 0.1 M TrisHCl pH 8.5, 0.2 M NaCl