8VHP

Crystal structure of E. coli class Ia ribonucleotide reductase alpha subunit W28A variant bound to CDP and two molecules of ATP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-08-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979183
Spacegroup name	C 2 2 21
Unit cell lengths	288.719, 316.613, 158.940
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.736 - 2.608
R-factor	0.1891
Rwork	0.189
R-free	0.20950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5cns
RMSD bond length	0.004
RMSD bond angle	0.762
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.640
High resolution limit [Å]	2.600	7.050	2.600
Rmerge	0.128	0.038
Rmeas	0.132	0.041
Rpim	0.056	0.015	0.584
Total number of observations	1584464
Number of reflections	218946	11359	10841
<I/σ(I)>	5.2
Completeness [%]	99.8	99.3	99.9
Redundancy	7.2	7.2	6.4
CC(1/2)		0.999	0.535

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291.15	1.9 M ammonium sulfate, 4% (w/vol) PEG MME 500, 0.1 M bis-Tris pH 6.5