1HZS

Crystal structure of a peptide nucleic acid duplex (BT-PNA) containing a bicyclic analogue of thymine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X31
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X31
Temperature [K]	293
Detector technology	IMAGE PLATE
Collection date	1999-08-18
Detector	MARRESEARCH
Wavelength(s)	1.0500
Spacegroup name	P 21 21 2
Unit cell lengths	30.340, 45.000, 49.280
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	6.000 - 1.820
R-factor	0.212 *
Rwork	0.208
R-free	0.26900 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1pup
RMSD bond length	0.018 *
RMSD bond angle	3.600 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.840
High resolution limit [Å]	1.820	1.820
Rmerge	0.055	0.281
Number of reflections	6233
<I/σ(I)>	20.1	2.6
Completeness [%]	97.2	81.6
Redundancy	3.8	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4	20 *	2-propanol, ammonium sulphate, pH 4, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K

Crystallization Reagents

ID	crystal ID	solution ID	reagent name	concentration	details
1	1	1	2-propanol
2	1	1	ammonium sulphate

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	5 (mg/ml)
2	1	reservoir	ammonium sulfate	0.6 (M)
3	1	reservoir	2-propanol	5 (%)