7U55

Crystal structure of Thermoplasmatales archaeon heliorhodopsin at pH 4.5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.033
Spacegroup name	P 21 21 2
Unit cell lengths	89.848, 47.974, 56.688
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.940 - 1.970
R-factor	0.2003
Rwork	0.198
R-free	0.22260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6is6
RMSD bond length	0.009
RMSD bond angle	1.133
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.940	2.020
High resolution limit [Å]	1.970	1.970
Number of reflections	16754	1100
<I/σ(I)>	4.3	1.3
Completeness [%]	94.4	89.2
Redundancy	3.3	2.2
CC(1/2)	0.980	0.720

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	307.15	Bicelle crystallization with 5 mg/mL protein in 8% bicelle (2.8:1 DMPC:CHAPSO). Crystallization condition is 26% polyethylene glycol 3350, 0.1 M sodium phosphate monobasic monohydrate at pH 4.5, 0.28 M ammonium sulfate, 0.18 M 1,6-hexanediol