8S5B

Crystal structure of the sulfoquinovosyl binding protein (SmoF) from A. tumefaciens sulfo-SMO pathway in complex with SQOctyl ligand

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	120
Detector technology	PIXEL
Collection date	2019-02-15
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	53.777, 65.851, 107.018
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.147 - 1.800
Rwork	0.226
R-free	0.27160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.552
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	56.147	56.080	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.116	0.104	0.470
Rmeas	0.134	0.122	0.540
Rpim	0.065	0.062	0.262
Number of reflections	36036	352	2098
<I/σ(I)>	10.1
Completeness [%]	100.0
Redundancy	8	6.2	7.9
CC(1/2)	0.965	0.814	0.952

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	200 mM calcium acetate, 100 mM Bis-TRIS pH 6.5, 25% w/v PEG 2000 MME, 1:1 protein:mother liquor ratio with SmoF at 50mg/ml in 50mM TRIS, 300mM NaCl pH 7.5