1XJ9

Crystal structure of a partly self-complementary peptide nucleic acid (PNA) oligomer showing a duplex-triplex network

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	293
Detector technology	IMAGE PLATE
Collection date	1998-02-17
Detector	MARRESEARCH
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	55.600, 41.900, 30.100
Unit cell angles	90.00, 117.70, 90.00

Refinement procedure

Resolution	27.000 - 2.600
Rwork	0.255
R-free	0.27700
Structure solution method	crystal 1: single wavelength protocol. crystal 2: MAD protocol with data collected on 5-bromo-uracil derivative crystal at 0.9177, 0.9185, 0.9110, 0.9218 A. the condition for crystal 2 was as follows. collection data: 05-NOV-2000, temperature(kelvin): 110, PH: 4.80, the details of the source of radiation: synchrotron, EMBL/DESY, HAMBURG beamline BW7A
RMSD bond length	0.009
RMSD bond angle	1.300
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.690
High resolution limit [Å]	2.600	2.600
Rmerge	0.045	0.183
Number of reflections	1839
<I/σ(I)>	22.4	5.3
Completeness [%]	98.6	95.6
Redundancy	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	crystal 1: magnesium chloride, PEG 8000, glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents

ID	crystal ID	solution ID	reagent name	concentration	details
1	1	1	magnesium chloride
10	2	1	H2O
11	2	2	isopropanol
12	2	2	calcium chloride
13	2	2	acetate
14	2	2	H2O
2	1	1	PEG 8000
3	1	1	glycerol
4	1	1	H2O
5	1	2	PEG 8000
6	1	2	H2O
7	2	1	isopropanol
8	2	1	calcium chloride
9	2	1	acetate