7UNI

De novo designed chlorophyll dimer protein with Zn pheophorbide a methyl ester, SP2-ZnPPaM

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	2021-09-25
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.976
Spacegroup name	P 1
Unit cell lengths	52.855, 54.961, 89.365
Unit cell angles	87.83, 84.06, 69.45

Refinement procedure

Resolution	49.260 - 2.500
R-factor	0.2009
Rwork	0.199
R-free	0.25190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	computationally generated
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.260	49.260	2.130
High resolution limit [Å]	2.070	9.020	2.070
Rmerge	0.067	0.035	1.297
Rmeas	0.081	0.042	1.550
Rpim	0.043	0.023	0.834
Total number of observations	182543	2216	9110
Number of reflections	52741	652	2708
<I/σ(I)>	7.5	24.1	0.9
Completeness [%]	92.3	95.5	60.2
Redundancy	3.5	3.4	3.4
CC(1/2)	0.998	0.996	0.398

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298.15	30% PEG 3350, 100mM Ammonium sulfate