6SGV

Crystal structure of AcAChBP in complex with hosieine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2018-03-19
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	209.802, 133.414, 131.155
Unit cell angles	90.00, 102.51, 90.00

Refinement procedure

Resolution	45.030 - 2.600
R-factor	0.2335
Rwork	0.232
R-free	0.25700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.538
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.030	2.640
High resolution limit [Å]	2.600	2.600
Rmerge	0.240	0.960
Rmeas	0.261	1.048
Rpim	0.104	0.418
Number of reflections	108313	5354
<I/σ(I)>	6
Completeness [%]	100.0	99.9
Redundancy	6.3	6.2
CC(1/2)	0.986	0.776

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	298	reservoir solution: 0.2 M CaCl2, 0.1M NaOAc pH 4.5, 16% isopropanol Protein buffer: 50 mM tris pH 7.5, 250 mM NaCl, 4 mg/ml mixed in 1ul protein : 2 ul reservoir