5OAJ

Crystal structure of mutant AChBP in complex with tropisetron (T53F, Q74R, Y110A, I135S, G162E)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	150
Detector technology	PIXEL
Collection date	2015-03-06
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.91739
Spacegroup name	P 1 21 1
Unit cell lengths	100.239, 137.469, 103.666
Unit cell angles	90.00, 90.79, 90.00

Refinement procedure

Resolution	42.660 - 2.470
R-factor	0.17457
Rwork	0.173
R-free	0.20781
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xys
RMSD bond length	0.018
RMSD bond angle	1.969
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.660	2.510
High resolution limit [Å]	2.470	2.470
Rmerge	0.051	0.270
Number of reflections	97730	4799
<I/σ(I)>	14.2	4.3
Completeness [%]	97.2	97.3
Redundancy	3.7	3.8
CC(1/2)	0.989	0.854

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	Reservoir condition: 20% PEG3350, 0.2 M Na citrate. Protein buffer: 50 mM tris, 250 mM NaCl, pH 7.5, 5 mM tropisetron