4WEX

Catalytic domain of mouse 2',3'-cyclic nucleotide 3'- phosphodiesterase, with mutation Y168S

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	CCD
Collection date	2012-05-18
Detector	RAYONIX MX-225
Wavelength(s)	1.223
Spacegroup name	P 1 21 1
Unit cell lengths	38.170, 48.240, 51.220
Unit cell angles	90.00, 95.62, 90.00

Refinement procedure

Resolution	50.974 - 2.100
R-factor	0.2011
Rwork	0.199
R-free	0.23850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xmi
RMSD bond length	0.003
RMSD bond angle	0.700
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]	60.000		2.150
High resolution limit [Å]	2.100	9.380	2.100
Rmerge	0.106	0.026	0.705
Rmeas	0.125	0.031	0.856
Total number of observations	38913
Number of reflections	10929	136	768
<I/σ(I)>	8.75	25.7	1.93
Completeness [%]	99.5	100	95.9
Redundancy	3.6		3.1

Crystallization Conditions

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