9D3X

Crystal structure of S. thermophilus class III ribonucleotide reductase bound to dATP

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	CCD
Collection date	2014-08-01
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	90.580, 97.885, 189.202
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.940 - 2.600
R-factor	0.1757
Rwork	0.173
R-free	0.23170
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.476
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.940	2.650
High resolution limit [Å]	2.600	2.600
Number of reflections	52393	8323
<I/σ(I)>	15.98
Completeness [%]	99.8	98.9
Redundancy	10.2	10.5
CC(1/2)	0.998	0.925

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	296.15	Crystals were grown at room temperature in 1.5 M ammonium sulfate, 0.1 M HEPES pH 7.0. Crystals were cryo-protected and nucleotides were introduced by looping through a solution of 15 % glycerol, 1.5 M ammonium sulfate, 100 mM ammonium formate, 30 mM magnesium sulfate, 1 mM TCEP, 50 mM HEPES, 10 mM CTP, 10 mM dATP and plunged directly in liquid nitrogen.