6KH1

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 BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-05-03
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.4813
Spacegroup name	P 4 3 2
Unit cell lengths	118.859, 118.859, 118.859
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.620 - 2.400
R-factor	0.1577
Rwork	0.153
R-free	0.20290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6a4u
Data reduction software	HKL-2000
Data scaling software	HKL-2000
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	2.490
High resolution limit [Å]	2.400	5.170	2.400
Rmerge	0.157	0.070	0.979
Rmeas	0.161	0.073	1.006
Rpim	0.038	0.018	0.232
Number of reflections	21250	1307	1130
<I/σ(I)>	6.9
Completeness [%]	99.9	99.2	100
Redundancy	18.1	15.7	18.4
CC(1/2)		0.999	0.966

Crystallization Conditions

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