6QQO

Aplysia californica AChBP in complex with 2-Fluoro-(carbamoylpyridinyl)deschloroepibatidine analogue (3)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-03
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.968580
Spacegroup name	C 1 2 1
Unit cell lengths	209.826, 134.060, 131.719
Unit cell angles	90.00, 102.56, 90.00

Refinement procedure

Resolution	46.400 - 2.500
R-factor	0.19372
Rwork	0.193
R-free	0.21161
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5o87
RMSD bond length	0.011
RMSD bond angle	1.561
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.400	2.540
High resolution limit [Å]	2.500	2.500
Rmerge	0.118	0.559
Number of reflections	109552	12673
<I/σ(I)>	6.9	2.6
Completeness [%]	89.7	91.8
Redundancy	2.3	2.3
CC(1/2)	0.930	0.460

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.2	293	Reservoir: 0.2 M NaCl 0.1 M Phosphate/citrate pH 4.2 10% PEG 8000 Buffer: 50 mM Tris 250 mM NaCl Protein concentration 4 mg/ml Microseeded