8WCH

Crystal structure of SAR11_0655 bound to a co-purified ligand, L-pyroglutamate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL32XU
Synchrotron site	SPring-8
Beamline	BL32XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-28
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.000
Spacegroup name	P 41 21 2
Unit cell lengths	122.204, 122.204, 125.908
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.304 - 1.519
Rwork	0.150
R-free	0.18670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold
RMSD bond length	0.009
RMSD bond angle	1.569
Data reduction software	XDS (Jun 30, 2023)
Data scaling software	XDS (Jun 30, 2023)
Phasing software	MOLREP (11.9.02)
Refinement software	REFMAC (5.8.0405)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.846	1.610
High resolution limit [Å]	1.519	1.520
Rmerge	0.133	3.180
Rmeas	0.136	3.260
Number of reflections	146122	23258
<I/σ(I)>	14.89	0.95
Completeness [%]	99.9	99.6
Redundancy	20.9
CC(1/2)	0.999	0.506

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	3.5	293	1.5 uL 0.1 M sodium citrate pH 3.5, 0.15 M lithium sulfate, 16% (w/v) PEG 6000 + 1.5 uL 12 mg/mL protein. Cryoprotected in 0.1 M sodium citrate pH 3.5, 0.15 M lithium sulfate, 16% (w/v) PEG 6000, 30% (v/v) ethylene glycol.