6KH0

Design and crystal structure of protein MOFs with ferritin nanocages as linkers and nickel clusters as nodes

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-16
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9793
Spacegroup name	I 4
Unit cell lengths	125.304, 125.304, 175.655
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.946 - 2.000
R-factor	0.1069
Rwork	0.101
R-free	0.14110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6a4u
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.098	0.055	0.337
Rmeas	0.106	0.060	0.365
Rpim	0.040	0.023	0.140
Total number of observations	620700
Number of reflections	90921	9172	9072
<I/σ(I)>	5.9
Completeness [%]	100.0	100	100
Redundancy	6.8	6.8	6.8
CC(1/2)		0.997	0.906

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	1 M NH4H2PO4, 100 mM Tris ( pH = 8.5 )