1H79

STRUCTURAL BASIS FOR ALLOSTERIC SUBSTRATE SPECIFICITY REGULATION IN CLASS III RIBONUCLEOTIDE REDUCTASES: NRDD IN COMPLEX WITH DTTP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-3
Synchrotron site	ESRF
Beamline	ID14-3
Temperature [K]	100
Detector technology	CCD
Detector	MARRESEARCH
Spacegroup name	P 43 21 2
Unit cell lengths	98.099, 98.099, 243.039
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 * - 2.900
R-factor	0.223 *
Rwork	0.221
R-free	0.26200 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1B8B.PDB
RMSD bond length	0.007
RMSD bond angle	1.400 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.970
High resolution limit [Å]	2.900	2.900
Rmerge	0.050	0.217
Number of reflections	26786
<I/σ(I)>	21.8	5.8
Completeness [%]	99.0 *	98.4
Redundancy	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.5		Logan, D.T., (1999) Science, 283, 1499. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	HEPES-NaOH	0.1 (M)	pH7.5
2	1	reservoir		0.2 (M)
3	1	reservoir	dithiothreitol	5-7 (mM)
4	1	reservoir	PEG400	26-32 (%)
5	1	drop	protein	20-30 (mg/ml)