8Q1T

X-ray structure of acetylcholine binding protein (AChBP) in complex with IOTA739

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-22
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	74.950, 117.850, 239.750
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.600 - 3.000
R-factor	0.2302
Rwork	0.230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.356
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.600	3.107
High resolution limit [Å]	3.000	3.000
Rmerge	0.217	1.906
Number of reflections	43398	31167
<I/σ(I)>	8.28
Completeness [%]	99.8
Redundancy	7.5
CC(1/2)	0.997	0.523

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	PEG3350 3% Ammonium sulfate 1.8 M HEPES buffer 0.1M, pH 7.75