5OA0

Crystal structure of mutant AChBP in complex with strychnine (T53F, Q74R, Y110A, I135S, W164F)

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 32
Unit cell lengths	74.870, 74.870, 185.425
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.430 - 2.600
R-factor	0.19013
Rwork	0.188
R-free	0.22705
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xys
RMSD bond length	0.010
RMSD bond angle	1.422
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]	37.430	2.720
High resolution limit [Å]	2.600	2.600
Rmerge	0.131	0.719
Number of reflections	35443	4241
<I/σ(I)>	9.1	2.2
Completeness [%]	99.0	95.5
Redundancy	5.3	5.2
CC(1/2)		0.601

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	Rservoir contained .0.1 M MgCl2, 25% PEG 3350. Protein buffer 50 mM tris, 250 mM NaCl, 0.5 mM strychnine. Cryo 30 % glycerol