1R16

Aplysia ADP ribosyl cyclase with bound pyridylcarbinol and R5P

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE A1
Synchrotron site	CHESS
Beamline	A1
Temperature [K]	200
Wavelength(s)	0.93
Spacegroup name	P 1 21 1
Unit cell lengths	70.293, 58.349, 72.368
Unit cell angles	90.00, 100.70, 90.00

Refinement procedure

Resolution	24.000 - 2.000
R-factor	0.214
Rwork	0.212
R-free	0.25180 *
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.814
Data reduction software	DENZO
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.000
High resolution limit [Å]	2.000	2.000 *
Rmerge	0.090 *	0.200 *
Number of reflections	38943
Completeness [%]	99.5	96.6 *
Redundancy	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	7.5	18 *	0.1 M Imidazole and 12-24 % PEG 4K, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 316K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	imidazole	0.1 (M)	pH7.5
2	1	reservoir	PEG4000	12-24 (%)