5OAN

Crystal structure of mutant AChBP in complex with glycine (T53F, Q74R, Y110A, I135S, G162E, S206CCP_KGTG)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	150
Detector technology	CCD
Collection date	2016-06-15
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54157
Spacegroup name	P 2 21 21
Unit cell lengths	89.919, 100.266, 165.238
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.900 - 2.600
R-factor	0.204
Rwork	0.202
R-free	0.23500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5oad
RMSD bond length	0.010
RMSD bond angle	1.413
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.900	2.690
High resolution limit [Å]	2.600	2.600
Rmerge	0.149	0.632
Number of reflections	46736
<I/σ(I)>	11.9	3.2
Completeness [%]	99.3	99.5
Redundancy	7.3	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	293	Reservoir solution:2 M sodium formate, 0.1 M sodium acetate pH 4.6 . Protein buffer: 50 mM tris, 250 mM NaCl, 0.1 M glycine