5OAD

Crystal structure of mutant AChBP in complex with HEPES (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 21 21 21
Unit cell lengths	73.171, 118.460, 123.770
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.360 - 2.100
R-factor	0.22787
Rwork	0.226
R-free	0.25512
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xys
RMSD bond length	0.011
RMSD bond angle	1.513
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.360	2.150
High resolution limit [Å]	2.100	2.100
Rmerge	0.125	1.020
Number of reflections	62269	4602
<I/σ(I)>	5.4	1.2
Completeness [%]	98.3	99.5
Redundancy	4.2	4.1
CC(1/2)	0.994	0.529

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	reservoir condition: 0.1 M HEPES pH 8, 25% PEG 2k MME Protein buffer: 50 mM tris, 250 mM NaCl, pH 7.5, 5mM tropisetron