4WBI

Catalytic domain of mouse 2',3'-cyclic nucleotide 3'- phosphodiesterase, with mutations H230Q and H309Q

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I911-2
Synchrotron site	MAX II
Beamline	I911-2
Temperature [K]	100
Detector technology	CCD
Collection date	2011-05-23
Detector	MAR CCD 165 mm
Wavelength(s)	1.04002
Spacegroup name	P 21 21 21
Unit cell lengths	41.130, 47.030, 108.330
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.641 - 2.000
R-factor	0.2021
Rwork	0.201
R-free	0.22900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xmi
RMSD bond length	0.007
RMSD bond angle	0.955
Data reduction software	XDS (December 29, 2011)
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]	30.000		2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.073	0.032	0.810
Rmeas	0.080	0.036	0.886
Total number of observations	87766
Number of reflections	14675	180	1066
<I/σ(I)>	14.52	40.82	2.23
Completeness [%]	99.0	90	98.2
Redundancy	6		5.9

Crystallization Conditions

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