PDB-1g3x: INTERCALATION OF AN 9ACRIDINE-PEPTIDE DRUG IN A DNA DODECAMER

ID or keywords:

Entry

Database: PDB / ID: 1g3x

Title

INTERCALATION OF AN 9ACRIDINE-PEPTIDE DRUG IN A DNA DODECAMER

Components

5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'
N(ALPHA)-(9-ACRIDINOYL)-TETRAARGININE-AMIDE

Keywords

DNA / DRUG-PEPTIDE ADDUCT / INTERCALATION / MG+2 IONS

Function / homology

DNA / DNA (> 10)

Function and homology information

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.7 Å

Authors

Malinina, L. / Soler-Lopez, M. / Aymami, J. / Subirana, J.A.

Citation

Journal: Biochemistry / Year: 2002
Title: Intercalation of an acridine-peptide drug in an AA/TT base step in the crystal structure of [d(CGCGAATTCGCG)](2) with six duplexes and seven Mg(2+) ions in the asymmetric unit.
Authors: Malinina, L. / Soler-Lopez, M. / Aymami, J. / Subirana, J.A.

History

Deposition	Oct 25, 2000	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Aug 16, 2002	Provider: repository / Type: Initial release
Revision 1.1	Apr 27, 2008	Group: Version format compliance
Revision 1.2	Jul 13, 2011	Group: Version format compliance
Revision 2.0	Jul 10, 2024	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Non-polymer description / Structure summary Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / diffrn_source / entity / pdbx_struct_conn_angle / struct_conn / struct_site Item: _chem_comp.formula / _chem_comp.formula_weight ..._chem_comp.formula / _chem_comp.formula_weight / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _diffrn_source.pdbx_synchrotron_site / _entity.formula_weight / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

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Validation report

Summary document	1g3x_validation.pdf.gz	416.3 KB	Display	wwPDB validaton report
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Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/g3/1g3x ftp://data.pdbj.org/pub/pdb/validation_reports/g3/1g3x	HTTPS FTP

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Related structure data

Similar structure data	1d99-d 150d-d 4l24-d 1qv8-d 2b1d-3 6adv-d 1jgr-d 4o5x-d 1bdn-1 2bna-d 7bna-d 1d65-d 1d81-d 2l7d-d 1zph-d 4o5z-d 355d-d 1d80-d 114d-d 303d-d Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - HomologyF&H Search

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#255 - Mar 2021 Cisplatin and DNA similarity (2) #67 - Jul 2005 TATA-Binding Protein similarity (1) #91 - Jul 2007 Thymine Dimers similarity (1) #168 - Dec 2013 DNA Helicase similarity (1) #253 - Jan 2021 Expressome similarity (1) #181 - Jan 2015 Cascade and CRISPR similarity (1) #122 - Feb 2010 Enhanceosome similarity (1) #172 - Apr 2014 RecA and Rad51 similarity (1) #84 - Dec 2006 Transposase similarity (1) #48 - Dec 2003 Catabolite Activator Protein similarity (1) #23 - Nov 2001 DNA similarity (2) #227 - Nov 2018 Telomerase similarity (1) #112 - Apr 2009 Oct and Sox Transcription Factors similarity (1) #180 - Dec 2014 TAL Effectors similarity (1) #150 - Jun 2012 Sliding Clamps similarity (1) #135 - Mar 2011 Integrase similarity (1) #40 - Apr 2003 RNA Polymerase similarity (1) #155 - Nov 2012 Vitamin D Receptor similarity (1) #87 - Mar 2007 Zinc Fingers similarity (1) #73 - Jan 2006 Topoisomerase similarity (1) #3 - Mar 2000 DNA Polymerase similarity (1) #139 - Jul 2011 DNA Methyltransferase similarity (1) #125 - May 2010 Parvoviruses similarity (1) #131 - Nov 2010 Inteins similarity (1) #8 - Aug 2000 Restriction Enzymes similarity (1) #7 - Jul 2000 Nucleosome similarity (1) #55 - Jul 2004 DNA Ligase similarity (1) #39 - Mar 2003 lac Repressor similarity (1) #45 - Sep 2003 Estrogen Receptor similarity (1) #190 - Oct 2015 Two-component Systems similarity (1) #33 - Sep 2002 HIV Reverse Transcriptase similarity (1) #31 - Jul 2002 p53 Tumor Suppressor similarity (1) #258 - Jun 2021 Glucocorticoid Receptor and Dexamethasone similarity (1) #257 - May 2021 Fetal Hemoglobin similarity (1) #119 - Nov 2009 Designed DNA Crystal similarity (1) #240 - Dec 2019 Hypoxia-Inducible Factors similarity (1) #160 - Apr 2013 Actinomycin similarity (1) #92 - Aug 2007 Anabolic Steroids similarity (1) #241 - Jan 2020 Twenty Years of Molecules similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

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Deposited unit

A: 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'

B: 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'

C: 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'

D: 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'

E: 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'

F: 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'

G: 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'

H: 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'

I: 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'

J: 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'

K: 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'

L: 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'

M: N(ALPHA)-(9-ACRIDINOYL)-TETRAARGININE-AMIDE

hetero molecules

45 kDa, 13 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'

B: 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'

hetero molecules

defined by author
7.38 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'

D: 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'

defined by author
7.33 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

E: 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'

F: 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'

defined by author
7.33 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

G: 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'

H: 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'

hetero molecules

defined by author
7.35 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

I: 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'

J: 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'

hetero molecules

defined by author
7.35 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

6

K: 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'

L: 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'

M: N(ALPHA)-(9-ACRIDINOYL)-TETRAARGININE-AMIDE

hetero molecules

defined by author
8.25 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	66.471, 68.365, 77.362
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

#1: DNA chain	5'-D(CPGPCPGPAPAPTPTPCPGPCPG)-3' Mass: 3663.392 Da / Num. of mol.: 12 / Source method: obtained synthetically
#2: Protein/peptide	N(ALPHA)-(9-ACRIDINOYL)-TETRAARGININE-AMIDE Mass: 852.002 Da / Num. of mol.: 1 / Source method: obtained synthetically
#3: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: Mg
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 103 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 2

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Sample preparation

Crystal

Density Matthews: 1.88 Å³/Da / Density % sol: 34.62 %

Crystal grow

Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 7
Details: 0.5 mM duplex, 1mM drug-peptide adduct, 20 mM NaCacodylate, 100 mM MgCl2, 45% MPD, pH 7, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Components of the solutions

ID	Name	Crystal-ID	Sol-ID
1	duplex	1	1
2	drug-peptide adduct	1	1
3	Sodium Cacodylate	1	1
4	MgCl2	1	1
5	MPD	1	1
6	MPD	1	2

Crystal grow

*PLUS

Temperature: 20 ℃

Components of the solutions

*PLUS

ID	Conc.	Common name	Crystal-ID	Sol-ID	Details	Chemical formula
1	0.5 mM		1	drop
2	1 mM		1	drop
3	20 mM	sodium cacodylate	1	drop	pH7.
4	100 mM		1	drop		MgCl2
5	45 %		1	drop
6			1

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Data collection

Diffraction	Mean temperature: 110 K
Diffraction source	Source: SYNCHROTRON / Site: EMBL/DESY, HAMBURG / Beamline: X11 / Wavelength: 0.907
Detector	Type: MARRESEARCH / Detector: IMAGE PLATE / Date: Jun 1, 1998
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.907 Å / Relative weight: 1
Reflection	Resolution: 2.7→30 Å / Num. obs: 12155 / % possible obs: 91.2 % / Observed criterion σ(I): 0 / Redundancy: 8.8 % / R_merge(I) obs: 0.054 / Net I/σ(I): 13.3
Reflection shell	Resolution: 2.7→3.2 Å / Redundancy: 1.64 % / R_merge(I) obs: 0.223 / % possible all: 90.3
Reflection	PLUS Highest resolution: 2.7 Å / Lowest resolution: 20 Å / Num. obs: 8086 / % possible obs: 89.4 % / Redundancy: 3.5 % / R_merge(I) obs*: 0.07
Reflection shell	PLUS % possible obs: 88.6 % / R_merge(I) obs: 0.483 / Mean I/σ(I) obs*: 1.8

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Processing

Software

Name	Version	Classification
AMoRE		phasing
REFMAC	5	refinement
DENZO		data reduction
SCALEPACK		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.7→20 Å / Cor.coef. F_o:F_c: 0.948 / Cor.coef. F_o:F_c free: 0.922 / SU B: 17.915 / SU ML: 0.362 / Cross valid method: THROUGHOUT / ESU R Free: 0.476 / Stereochemistry target values: MAXIMUM LIKELIHOOD

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.26607	921	10.2 %	RANDOM
R_work	0.22005	-	-	-
obs	0.22476	8086	89.05 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK

Displacement parameters

B_iso mean: 37.54 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-4.66 Å²	0 Å²	0 Å²
2-	-	-1.21 Å²	0 Å²
3-	-	-	5.87 Å²

Refinement step

Cycle: LAST / Resolution: 2.7→20 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	48	2897	49	61	3055

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.013	0.021	3335
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	2.409	2.991	5140
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	3.978	3	4
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	31.341	15	9
X-RAY DIFFRACTION	r_chiral_restr	0.099	0.2	435
X-RAY DIFFRACTION	r_gen_planes_refined	0.009	0.02	1515
X-RAY DIFFRACTION	r_gen_planes_other
X-RAY DIFFRACTION	r_nbd_refined	0.129	0.15	934
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.128	0.15	175
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.119	0.15	117
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.152	0.15	43
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_mcbond_it	0.457	1.5	20
X-RAY DIFFRACTION	r_mcangle_it	1.136	2	32
X-RAY DIFFRACTION	r_scbond_it	1.37	3	3315
X-RAY DIFFRACTION	r_scangle_it	1.875	4.5	5108
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 2.7→2.769 Å / Total num. of bins used: 20 /

	R_factor	Num. reflection
R_free	0.492	62
R_work	0.343	575

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°²)	L12 (°²)	L13 (°²)	L22 (°²)	L23 (°²)	L33 (°²)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T23 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	0.3617	0.9311	0.9927	2.7522	1.7886	1.5035	0.2205	-0.1113	0.0257	0.1671	-0.0612	-0.0389	0.04	-0.0614	-0.1593	0.2508	-0.0067	0.0167	0.32	0.0674	0.0408	45.413	14.708	38.253
2	19.8604	-1.4713	-0.5349	2.4627	-0.13	1.89	0.2905	0.0685	0.2144	0.1833	-0.168	0.0703	-0.3134	-0.2408	-0.1225	0.264	0.0055	0.0347	0.1997	0.0174	0.1261	15.908	66.189	39.385
3	0.3996	-4.0557	-1.0915	15.4041	1.349	1.0071	0.0172	-0.0288	0.2596	0.3143	0.2286	-0.6651	-0.1758	0.0355	-0.2459	0.2911	-0.0246	0.026	0.425	0.0181	0.1131	3.303	56.274	18.523
4	1.1657	-1.2972	0.8194	18.6215	2.7417	-0.1902	-0.1348	-0.1554	0.6167	0.0912	0.1704	-0.1426	-0.2871	0.1375	-0.0355	0.3997	0.019	-0.0013	0.1734	-0.0109	0.2177	16.228	49.08	58.185
5	25.7884	2.4852	-1.6433	0.7354	0.5164	0.5034	0.0145	0.5024	0.7214	0.0883	-0.0852	-0.2497	0.0319	0.1447	0.0707	0.3144	-0.0081	-0.0402	0.3712	0.0695	0.2641	15.888	43.577	38.19
6	0.6217	-1.4687	-0.2272	13.3987	-0.1881	0.7442	-0.2567	-0.3406	-0.18	0.0234	0.2873	-0.8559	0.1035	0.0758	-0.0306	0.3559	0.0274	0.0934	0.1927	-0.0156	0.1556	58.477	49.173	58.583

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	X-RAY DIFFRACTION	1	A	A	101 - 112	1 - 12
2	X-RAY DIFFRACTION	1	B	B	113 - 124	1 - 12
3	X-RAY DIFFRACTION	1	K	K	601	1
4	X-RAY DIFFRACTION	1	M	GA	820	2
5	X-RAY DIFFRACTION	1	B	V	836	3
6	X-RAY DIFFRACTION	1	B	V	848	5
7	X-RAY DIFFRACTION	1	F - G	Z - AA	867 - 868	3 - 4
8	X-RAY DIFFRACTION	1	J	DA	876	8
9	X-RAY DIFFRACTION	1	I - B	CA - V	879 - 881	6 - 9
10	X-RAY DIFFRACTION	1	B	V	885	13
11	X-RAY DIFFRACTION	1	K	EA	905	8
12	X-RAY DIFFRACTION	1	L	FA	909	17
14	X-RAY DIFFRACTION	2	C	C	201 - 212	1 - 12
15	X-RAY DIFFRACTION	2	D	D	213 - 224	1 - 12
16	X-RAY DIFFRACTION	2	L	FA	845	7
17	X-RAY DIFFRACTION	2	E	Y	863	7
18	X-RAY DIFFRACTION	2	A	U	903	11
20	X-RAY DIFFRACTION	3	E	E	301 - 312	1 - 12
21	X-RAY DIFFRACTION	3	F	F	313 - 324	1 - 12
22	X-RAY DIFFRACTION	3	A	U	829	3
23	X-RAY DIFFRACTION	3	H	BA	824	3
24	X-RAY DIFFRACTION	3	B	V	883	11
27	X-RAY DIFFRACTION	4	G	G	402 - 412	2 - 12
28	X-RAY DIFFRACTION	4	H	H	413 - 424	1 - 12
29	X-RAY DIFFRACTION	4	J	DA	808	1
30	X-RAY DIFFRACTION	4	E	Y	859	6
31	X-RAY DIFFRACTION	4	B - F	V - Z	865 - 866	7 - 2
32	X-RAY DIFFRACTION	4	A	U	901	10
33	X-RAY DIFFRACTION	5	I	I	501 - 512	1 - 12
34	X-RAY DIFFRACTION	5	J	J	513 - 524	1 - 12
35	X-RAY DIFFRACTION	5	C	W	815	1
36	X-RAY DIFFRACTION	5	L	FA	846	8
37	X-RAY DIFFRACTION	5	F - D	Z - X	855 - 856	1 - 5
39	X-RAY DIFFRACTION	6	K	K	602 - 612	2 - 12
40	X-RAY DIFFRACTION	6	L	L	613 - 624	1 - 12
41	X-RAY DIFFRACTION	6	M	M	700 - 704	1 - 5
42	X-RAY DIFFRACTION	6	A	U	832	5
43	X-RAY DIFFRACTION	6	J	DA	838	3
44	X-RAY DIFFRACTION	6	B	V	851	6
45	X-RAY DIFFRACTION	6	J	DA	840	5
46	X-RAY DIFFRACTION	6	E	Y	852	5
47	X-RAY DIFFRACTION	6	J	DA	875	7
48	X-RAY DIFFRACTION	6	K	EA	907	9

Refinement

*PLUS

Highest resolution: 2.7 Å / Lowest resolution: 20 Å / R_factor obs: 0.22476 / R_factor R_free: 0.2661 / R_factor R_work: 0.22

Solvent computation

*PLUS

Displacement parameters

*PLUS

Refine LS restraints

*PLUS

Refine-ID	Type	Dev ideal
X-RAY DIFFRACTION	r_bond_d	0.013
X-RAY DIFFRACTION	r_angle_d
X-RAY DIFFRACTION	r_angle_deg	2409

LS refinement shell

*PLUS

R_factor R_free: 0.492 / R_factor R_work: 0.343

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