9PPT

Ni- and Bi-bound structure of the H77C variant of TriCyt2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.476
Spacegroup name	P 21 21 21
Unit cell lengths	56.150, 70.540, 75.720
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.100 - 1.780
R-factor	0.216
Rwork	0.212
R-free	0.26650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.395
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.100	1.847
High resolution limit [Å]	1.780	1.784
Rmerge	0.064	0.893
Rmeas	0.067	0.946
Rpim	0.019	0.305
Number of reflections	55302	2883
<I/σ(I)>	23.69	2.09
Completeness [%]	99.9
Redundancy	12.1
CC(1/2)	1.000	0.565

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	298	25% PEG 1500, 200 mM CaCl2, 100 mM MES (pH 5.5)