1JH7

Semi-reduced Inhibitor-bound Cyclic Nucleotide Phosphodiesterase from Arabidopsis thaliana

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X9B
Synchrotron site	NSLS
Beamline	X9B
Temperature [K]	100
Detector technology	CCD
Collection date	2001-03-11
Detector	ADSC QUANTUM 4
Wavelength(s)	1.070
Spacegroup name	H 3 2
Unit cell lengths	101.140, 101.140, 90.000
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 * - 2.400
R-factor	0.213 *
Rwork	0.214
R-free	0.39800 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	semi-reduced CPDase (A. thaliana) [delta 90-115]
RMSD bond length	0.010 *
RMSD bond angle	1.800 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.048	0.466
Total number of observations	87738 *
Number of reflections	5960 *
<I/σ(I)>	15
Completeness [%]	90.3	95.4
Redundancy	3	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8 *	285	(NH4)2SO4, NaOAc, DTT, 2',3'-cyclic uridine vanadate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 285K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	ammonium sulfate	1.2-2.0 (M)
2	1	reservoir		0.1 (M)	pH5.0
3	1	drop	DTT	12.5 (mM)
4	1	drop		100 (mM)
5	1	drop	Tris-HCl	20 (mM)	pH8.0
6	1	drop	protein	10 (mg/ml)