6T9R

Aplysia californica AChBP in complex with a cytisine derivative

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-08-04
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.976
Spacegroup name	C 1 2 1
Unit cell lengths	209.466, 132.874, 131.086
Unit cell angles	90.00, 102.52, 90.00

Refinement procedure

Resolution	111.666 - 1.720
Rwork	0.162
R-free	0.19220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qkk
RMSD bond length	0.013
RMSD bond angle	1.838
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	127.970	1.750
High resolution limit [Å]	1.720	1.720
Rmerge	0.070	0.820
Rmeas	0.095	1.138
Rpim	0.064	0.787
Number of reflections	353432	12162
<I/σ(I)>	7.6	0.6
Completeness [%]	95.5	66.6
Redundancy	3.5	2.1
CC(1/2)	0.993	0.435

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	295.15	Starting protein concentration 12.5 mg/ml + 6 mM ligand BS82. Crystallised as hanging drops, the drop containing 1.5 ul protein, 0.2 ul reservoir (0.8 M NaH2PO4, 0.8 M KH2PO4, 10% glycerol, 0.1 M HEPES pH 7.0) and 0.3 ul microseeds from cytisine bound AChBP crystals (grown as sitting drops in 0.8 M NaH2PO4, 0.8 M KH2PO4, 0.1 M HEPES pH 7.5).