3I9J

Crystal structure of ADP ribosyl cyclase complexed with a substrate analog and a product nicotinamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE A1
Synchrotron site	CHESS
Beamline	A1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-07-16
Detector	ADSC QUANTUM 210
Wavelength(s)	0.9777
Spacegroup name	P 61
Unit cell lengths	57.121, 57.121, 364.683
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.180
R-factor	0.19932
Rwork	0.197
R-free	0.24781
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1lbe
RMSD bond length	0.022
RMSD bond angle	1.931
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.4.0067)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.260
High resolution limit [Å]	2.180	2.180
Number of reflections	33025
Completeness [%]	93.9	70.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0.1M imidazole, pH 7.5, 12-24% PEG 4000, VAPOR DIFFUSION, HANGING DROP, temperature 298K