7ZNA

Crystal structure of the light-driven inward proton pump xenorhodopsin BcXeR in the ground state at pH 5.2 in the presence of sodium at 100K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	68.570, 109.590, 119.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.800
R-factor	0.1982
Rwork	0.197
R-free	0.23030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1xio
RMSD bond length	0.004
RMSD bond angle	1.131
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.817	1.916
High resolution limit [Å]	1.800	1.800
Rmerge	0.104	3.376
Number of reflections	65268	3262
<I/σ(I)>	14.1	0.8
Completeness [%]	94.9
Redundancy	13.1
CC(1/2)	0.999	0.316

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE		293	0.8 M Na/K-Pi pH 8.2 crystals soaked in 1.2 M Na/K-Pi pH 5.2 before harvesting