9PPM

Mn-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 S 6M
Wavelength(s)	1.878
Spacegroup name	P 1 21 1
Unit cell lengths	71.190, 47.360, 166.230
Unit cell angles	90.00, 97.27, 90.00

Refinement procedure

Resolution	46.310 - 2.530
R-factor	0.2366
Rwork	0.234
R-free	0.29150
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.566
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]	46.310	2.620
High resolution limit [Å]	2.530	2.530
Rmerge	0.060	0.493
Rmeas	0.066	0.541
Rpim	0.026	0.217
Number of reflections	71610	3671
<I/σ(I)>	17.43
Completeness [%]	99.7
Redundancy	6.4
CC(1/2)	0.999	0.876

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	25% PEG 1500, 200 mM NH4OAc, 100 mM HEPES (pH 8.5)