9SG3

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

Replaces:  9QM8Replaces:  8Q1T

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	49.590 - 3.000
R-factor	0.2486
Rwork	0.248
R-free	0.26930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.844
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.590	3.107
High resolution limit [Å]	3.000	3.000
Rmerge	0.217	1.906
Rmeas		2.052
Number of reflections	43398	4270
<I/σ(I)>	8.28	1.05
Completeness [%]	99.9
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