9KME

Crystal structure of soluble bacteriorhodopsin NeuroBR_A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-11-01
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	95.035, 96.092, 109.930
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.170 - 1.760
R-factor	0.17884
Rwork	0.177
R-free	0.21253
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold
RMSD bond length	0.002
RMSD bond angle	0.908
Data reduction software	xia2
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.200	35.200	1.880
High resolution limit [Å]	1.760	5.360	1.760
Rmerge	0.127	0.033	0.968
Rmeas		0.034	1.019
Rpim	0.036	0.010	0.310
Number of reflections	76128	3798	3849
<I/σ(I)>	15.2	38.5	2.5
Completeness [%]	76.7	99.9	22.2
Redundancy	12.9	12.5
CC(1/2)	0.999	1.000	0.655

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.2 M Ammonium sulfate 30% w/v PEG 4000