7UNJ

De novo designed chlorophyll dimer protein with Zn pheophorbide a methyl ester matching geometry of purple bacterial special pair, SP1-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 6M
Wavelength(s)	0.976
Spacegroup name	P 41
Unit cell lengths	52.349, 52.349, 173.716
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.830 - 2.000
R-factor	0.1939
Rwork	0.191
R-free	0.23380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	computationally generated
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.066	0.050	0.429
Rmeas	0.069	0.052	0.446
Rpim	0.019	0.015	0.121
Total number of observations	409604
Number of reflections	31457	3181	3120
<I/σ(I)>	13.9
Completeness [%]	99.9	99.7	99.7
Redundancy	13	11.8	13.2
CC(1/2)		0.999	0.967

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298.15	32% PEG 3350, 200mM Lithium sulfate, 100mM BisTris pH 6.5