417D

A THYMINE-LIKE BASE ANALOGUE FORMS WOBBLE PAIRS WITH ADENINE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE BW7B
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	BW7B
Temperature [K]	150
Detector technology	IMAGE PLATE
Collection date	1995-10-19
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	17.338, 31.432, 44.486
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.500
R-factor	0.15
Rwork	0.155
R-free	0.25000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB
RMSD bond length	0.014
RMSD bond angle	0.014
Data reduction software	DENZO
Data scaling software	CCP4 ((AGROVATA)
Phasing software	AMoRE
Refinement software	SHELXL-93

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	10.000	1.560
High resolution limit [Å]	1.530	1.530
Rmerge	0.086	0.104
Number of reflections	3920
<I/σ(I)>	21.08	11.92
Completeness [%]	97.5	92.5
Redundancy	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	4 *	CRYSTALS WERE OBTAINED FROM A SOLUTION THAT CONTAINED NA CACODYLATE, MG CHLORIDE, SPERMINE, MPD., pH 6.50, VAPOR DIFFUSION, SITTING DROP, temperature 277.00K

Crystallization Reagents

ID	crystal ID	solution ID	reagent name	concentration	details
1	1	1	NA CACODYLATE
2	1	1	MGCL2
3	1	1	SPERMINE
4	1	1	MPD
5	1	2	MPD

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	oligonucleotide	4.8 (mM)	single stranded
2	1	drop	sodium cacodylate	2.5 (mM)
3	1	drop		20 (mM)
4	1	drop	spermine	5 (mM)
5	1	drop		1.6 (%(v/v))
6	1	reservoir	MPD	100 (%(v/v))