4WDD

Catalytic domain of mouse 2',3'-cyclic nucleotide 3'- phosphodiesterase, with mutation T232A, complexed with citrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X12
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X12
Temperature [K]	100
Detector technology	CCD
Collection date	2011-12-07
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97
Spacegroup name	P 21 21 21
Unit cell lengths	42.230, 46.030, 106.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.856 - 2.101
R-factor	0.2155
Rwork	0.213
R-free	0.27100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xmi
RMSD bond length	0.003
RMSD bond angle	0.641
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000		2.160
High resolution limit [Å]	2.100	9.400	2.100
Rmerge	0.140	0.031	0.919
Rmeas	0.155	0.035	1.015
Total number of observations	71976
Number of reflections	12659	157	919
<I/σ(I)>	9.77	33.36	1.77
Completeness [%]	99.7	87.7	100
Redundancy	5.7		5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	Na-citrate, PEG 4000 / 6000