6X7E

Co-bound structure of an engineered protein trimer, TriCyt3, with delta isomerism at the hexahistidine coordination site

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	2019-12-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.485500
Spacegroup name	P 1 21 1
Unit cell lengths	48.090, 78.003, 50.189
Unit cell angles	90.00, 106.48, 90.00

Refinement procedure

Resolution	39.704 - 1.999
R-factor	0.1659
Rwork	0.162
R-free	0.21270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bc5
RMSD bond length	0.007
RMSD bond angle	0.916
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.704	2.071
High resolution limit [Å]	1.999	1.999
Rmerge	0.042	0.093
Rmeas	0.050	0.112
Rpim	0.027	0.061
Number of reflections	23245	2169
<I/σ(I)>	23.76	9.79
Completeness [%]	96.3	90.83
Redundancy	3.4
CC(1/2)	0.998	0.990

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	25% PEG1500, 200 mM MgCl2, 100 mM TRIS (8.5)