3SIO

Ac-AChBP ligand binding domain (not including beta 9-10 linker) mutated to human alpha-7 nAChR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-05-08
Detector	ADSC QUANTUM 315r
Spacegroup name	C 1 2 1
Unit cell lengths	143.218, 142.366, 144.477
Unit cell angles	90.00, 90.02, 90.00

Refinement procedure

Resolution	48.160 - 2.320
R-factor	0.184
Rwork	0.182
R-free	0.23000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	MODIFIED 2-BYR
RMSD bond length	0.009
RMSD bond angle	1.383
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CCP4 (PROGRAM SUITE 6.1.3)
Refinement software	PHENIX ((phenix.refine: 1.7_650))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.340
High resolution limit [Å]	2.300	2.300
Rmerge	0.113	0.552
Number of reflections	126320
<I/σ(I)>	25.048	2.81
Completeness [%]	99.8	98.7
Redundancy	6.8	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		4.6	298	0.1M Sodium Acetate, 0.02M Calcium Chloride, 30% 2-Methyl-2,4-Pentanediol, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K