5IM3

Crystal structure of the class I ribonucleotide reductase from Pseudomonas aeruginosa in complex with dATP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-02-23
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	267.465, 62.577, 173.761
Unit cell angles	90.00, 127.81, 90.00

Refinement procedure

Resolution	46.085 - 2.298
R-factor	0.1874
Rwork	0.186
R-free	0.21700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zlf
RMSD bond length	0.003
RMSD bond angle	0.616
Data reduction software	XDS (2013)
Data scaling software	Aimless (0.5.9)
Phasing software	PHASER (2.3.0)
Refinement software	PHENIX ((dev_2328: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.100	2.440
High resolution limit [Å]	2.298	2.298
Rmerge	0.058	0.537
Number of reflections	100813
<I/σ(I)>	14.8	2.1
Completeness [%]	98.7	97.1
Redundancy	3.4	3.3
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.7	293	1 microlitre of protein at 10 or 20 mg/ml in 50 mM Tris-HCl, pH 7.5, 2 mM DTT, 2 mM dATP was mixed with 1 microlitre of a reservoir solution consisting of 0.1 M acetic acid pH 4.7 and 6% PEG 4000.