4DBM

Aplysia californica-AChBP in complex with triazole 18

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	2008-07-30
Detector	ADSC QUANTUM 315r
Spacegroup name	P 21 21 21
Unit cell lengths	88.338, 115.097, 131.379
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.290 - 2.300
R-factor	0.1962
Rwork	0.194
R-free	0.25180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2byn 2pgz 2byp 2byr 2bys 3c79
RMSD bond length	0.013
RMSD bond angle	1.185
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CCP4: (PHASER)
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	0.075	0.473
Number of reflections	59275
<I/σ(I)>	28	2.556
Completeness [%]	98.5	94.9
Redundancy	8	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8	295	0.1M Tris-HCl, 0.25M magnesium chloride, 12% (w/v) PEG 4000, 10% (v/v) glycerol, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K