9PPS

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.928
Spacegroup name	P 21 21 21
Unit cell lengths	55.540, 71.090, 75.440
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.770 - 2.000
R-factor	0.222
Rwork	0.218
R-free	0.25690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.362
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]	43.770	2.075
High resolution limit [Å]	2.000	2.003
Rmerge	0.052	0.423
Rmeas	0.057	0.464
Rpim	0.022	0.188
Number of reflections	38593	2010
<I/σ(I)>	23.37	4.02
Completeness [%]	99.8	99.75
Redundancy	6.4
CC(1/2)	0.999	0.895

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	25% PEG 1500, 200 mM CaCl2, 100 mM HEPES (pH 6.5)