4WCA

Catalytic domain of mouse 2',3'-cyclic nucleotide 3'- phosphodiesterase, with mutation H230Q, 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	2011-12-13
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97
Spacegroup name	P 21 21 21
Unit cell lengths	40.430, 47.640, 107.650
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.619 - 1.850
R-factor	0.1653
Rwork	0.163
R-free	0.20790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xmi
RMSD bond length	0.008
RMSD bond angle	1.080
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		1.900
High resolution limit [Å]	1.850	8.270	1.850
Rmerge	0.085	0.022	0.713
Rmeas	0.092	0.024	0.821
Total number of observations	118188
Number of reflections	18374	225	1310
<I/σ(I)>	15.6	44.87	1.83
Completeness [%]	99.8	90.7	99.1
Redundancy	6.4		4

Crystallization Conditions

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