9JIX

Crystal structure of de novo designed ATPase, PL2x4_2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-1A
Synchrotron site	Photon Factory
Beamline	BL-1A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-09
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.1
Spacegroup name	P 32 2 1
Unit cell lengths	77.663, 77.663, 101.535
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.520 - 2.290
R-factor	0.2382
Rwork	0.237
R-free	0.26010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	designed model
RMSD bond length	0.011
RMSD bond angle	1.602
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.520	2.370
High resolution limit [Å]	2.290	2.290
Rmerge	0.056	0.959
Rmeas	0.063
Number of reflections	16444	1569
<I/σ(I)>	18.3
Completeness [%]	100.0	100
Redundancy	9.8
CC(1/2)		0.785

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M Sodium Acetate (pH 4.5), 2.0 M Ammonium Sulfate