List of data items in ./cif_bdl001.0526
data_BDL001.
_block.id BDL001
loop_
_atom_site.id
_atom_site.label_atom_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_seq_id
_atom_site.label_alt_id
_atom_site.cartn_x
_atom_site.cartn_y
_atom_site.cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.entity_id
_atom_site.entity_seq_num
1
O5*
C
A
1
.
18.935
34.195
25.617
1.00
64.35
1
1
2
C5*
C
A
1
.
19.130
33.921
24.219
1.00
44.69
1
1
3
C4*
C
A
1
.
19.961
32.668
24.100
1.00
31.28
1
1
4
O4*
C
A
1
.
19.360
31.583
24.852
1.00
37.45
1
1
240
C2
G
A
12
.
15.042
18.043
-9.605
1.00
33.42
1
12
241
N2
G
A
12
.
15.259
16.717
-9.406
1.00
40.53
1
12
242
N3
G
A
12
.
16.061
18.885
-9.792
1.00
37.34
1
12
243
C4
G
A
12
.
15.660
20.156
-10.027
1.00
31.14
1
12
244
O5*
C
B
13
.
7.458
11.884
-9.070
1.00
66.23
1
1
245
C5*
C
B
13
.
8.252
10.968
-9.854
1.00
71.49
1
1
246
C4*
C
B
13
.
9.714
11.141
-9.512
1.00
56.82
1
1
484
C2
G
B
24
.
18.157
24.666
26.579
1.00
11.92
1
12
485
N2
G
B
24
.
19.208
25.386
26.096
1.00
29.76
1
12
486
N3
G
B
24
.
18.350
23.438
27.053
1.00
21.95
1
12
487
C4
G
B
24
.
17.231
22.893
27.570
1.00
13.89
1
12
489
O1
HOH
S
25
.
19.736
30.706
18.656
1.00
51.86
2
.
490
O2
HOH
S
26
.
14.354
27.683
16.369
1.00
40.92
2
.
491
O3
HOH
S
27
.
9.864
22.509
9.123
1.00
39.67
2
.
492
O4
HOH
S
28
.
19.526
19.144
7.481
1.00
51.15
2
.
493
O5
HOH
S
29
.
25.754
12.744
-1.835
1.00
51.80
2
.
_atom_sites.block_id BDL001
_atom_sites.frac_tran_matrix[1][1] 0.040209
_atom_sites.frac_tran_matrix[1][2] 0.0
_atom_sites.frac_tran_matrix[1][3] 0.0
_atom_sites.frac_tran_matrix[2][1] 0.0
_atom_sites.frac_tran_matrix[2][2] 0.024759
_atom_sites.frac_tran_matrix[2][3] 0.0
_atom_sites.frac_tran_matrix[3][1] 0.0
_atom_sites.frac_tran_matrix[3][2] 0.0
_atom_sites.frac_tran_matrix[3][3] 0.015106
_cell.block_id BDL001
_cell.length_a 24.870
_cell.length_b 40.390
_cell.length_c 66.200
_cell.angle_alpha 90.00
_cell.angle_beta 90.00
_cell.angle_gamma 90.00
loop_
_chem_comp.id
_chem_comp.name
A
ADE
T
THY
C
CYT
G
GUA
HOH
WATER
loop_
_citation.id
_citation.title
_citation.country
_citation.journal_abbrev
_citation.journal_volume
_citation.page_first
_citation.year
_citation.page_last
_citation.journal_coden_ASTM
_citation.journal_coden_ISSN
primary
;
Structure of a B-DNA Dodecamer. Conformation and Dynamics
;
US
'Proc.Natl.Acad.Sci.U.S.A.'
78
2179
1981
2183
PNASA6
0027-8424
2
;
Kinematic Model for B-DNA
;
US
'Proc.Natl.Acad.Sci.U.S.A.'
78
7318
1981
7322
PNASA6
0027-8424
3
;
Structure of a B-DNA Dodecamer. II. Influence of
Base Sequence on Helix Structure
;
UK
'J.Mol.Biol.'
149
761
1981
786
JMOBAK
0022-2836
4
;
Structure of a B-DNA Dodecamer. III. Geometry of Hydration
;
UK
'J.Mol.Biol.'
151
535
1981
556
JMOBAK
0022-2836
5
;
Crystal Structure Analysis of a Complete Turn of B-DNA
;
UK
'Nature'
287
755
1980
758
NATUAS
0028-0836
loop_
_citation_author.citation_id
_citation_author.name
primary
'Drew, H.R.'
primary
'Wing, R.M.'
primary
'Takano, T.'
primary
'Broka, C.'
primary
'Tanaka, S.'
primary
'Itakura, K.'
primary
'Dickerson, R.E.'
2
'Dickerson, R.E.'
2
'Drew, H.R.'
3
'Dickerson, R.E.'
3
'Drew, H.R.'
4
'Drew, H.R.'
4
'Dickerson, R.E.'
5
'Wing, R.'
5
'Drew, H.R.'
5
'Takano, T.'
5
'Broka, C.'
5
'Tanaka, S.'
5
'Itakura, K.'
5
'Dickerson, R.E.'
_computing.block_id BDL001
_computing.structure_refinement 'JACK-LEVITT'
loop_
_entity.id
_entity.type
_entity.src_method
1
polymer
'SYNTHETIC'
2
water
.
loop_
_entity_keywords.entity_id
_entity_keywords.text
1
'NUCLEIC ACID'
loop_
_entity_poly.entity_id
_entity_poly.number_of_monomers
_entity_poly.type
1
12
'polydeoxyribonucleotide'
loop_
_entity_poly_seq.entity_id
_entity_poly_seq.mon_id
_entity_poly_seq.num
1
C
1
1
G
2
1
C
3
1
G
4
1
A
5
1
A
6
1
T
7
1
T
8
1
C
9
1
G
10
1
C
11
1
G
12
loop_
_exptl_crystal_grow_comp.id
_exptl_crystal_grow_comp.sol_id
_exptl_crystal_grow_comp.name
1
1
'MG Acetate'
2
1
'Spermine HCL'
3
2
'MPD'
_struct.block_id BDL001
_struct.title
;
5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', 290 K
;
_struct.keywords 'DEOXYRIBONUCLEIC ACID'
loop_
_struct_asym.id
_struct_asym.entity_id
_struct_asym.details
A
1
'NUCLEIC ACID'
B
1
'NUCLEIC ACID'
S
2
'H2O'
_struct_biol.id 1
_struct_biol.details 'FULL DUPLEX B DNA'
loop_
_struct_biol_gen.biol_id
_struct_biol_gen.asym_id
_struct_biol_gen.symmetry
1
A
1_555
1
B
1_555
1
S
1_555
loop_
_struct_biol_keywords.biol_id
_struct_biol_keywords.text
1
'DNA'
1
'B DNA'
1
'DNA DUPLEX'
loop_
_struct_conf.id
_struct_conf.conf_type_id
_struct_conf.beg_label_comp_id
_struct_conf.beg_label_asym_id
_struct_conf.beg_label_seq_id
_struct_conf.end_label_comp_id
_struct_conf.end_label_asym_id
_struct_conf.end_label_seq_id
CHAIN-A
HELX-RHB
C
A
1
G
A
12
CHAIN-B
HELX-RHB
C
B
13
G
B
24
loop_
_struct_conf_type.id
_struct_conf_type.criteria
HELX-RHB
'AUTHOR JUDGEMENT'
loop_
_struct_conn_type.id
_struct_conn_type.criteria
hydrog
;
N - O distance > 2.5 Angstoms and < 3.5 Angstroms
N - O - C angle < 120 degrees
;
loop_
_struct_conn.id
_struct_conn.conn_type_id
_struct_conn.ptnr1_label_comp_id
_struct_conn.ptnr1_label_asym_id
_struct_conn.ptnr1_label_seq_id
_struct_conn.ptnr1_label_atom_id
_struct_conn.ptnr1_symmetry
_struct_conn.ptnr2_label_comp_id
_struct_conn.ptnr2_label_asym_id
_struct_conn.ptnr2_label_seq_id
_struct_conn.ptnr2_label_atom_id
_struct_conn.ptnr2_symmetry
_struct_conn.details
1
hydrog
C
A
1
O2
1_555
G
B
24
N2
1_555
WATSON-CRICK
2
hydrog
C
A
1
N3
1_555
G
B
24
N1
1_555
WATSON-CRICK
3
hydrog
C
A
1
N4
1_555
G
B
24
O6
1_555
WATSON-CRICK
4
hydrog
G
A
2
N2
1_555
C
B
23
O2
1_555
WATSON-CRICK
5
hydrog
G
A
2
N1
1_555
C
B
23
N3
1_555
WATSON-CRICK
6
hydrog
G
A
2
O6
1_555
C
B
23
N4
1_555
WATSON-CRICK
7
hydrog
C
A
3
O2
1_555
G
B
22
N2
1_555
WATSON-CRICK
8
hydrog
C
A
3
N3
1_555
G
B
22
N1
1_555
WATSON-CRICK
9
hydrog
C
A
3
N4
1_555
G
B
22
O6
1_555
WATSON-CRICK
10
hydrog
G
A
4
N2
1_555
C
B
21
O2
1_555
WATSON-CRICK
11
hydrog
G
A
4
N1
1_555
C
B
21
N3
1_555
WATSON-CRICK
12
hydrog
G
A
4
O6
1_555
C
B
21
N4
1_555
WATSON-CRICK
13
hydrog
A
A
5
N1
1_555
T
B
20
N3
1_555
WATSON-CRICK
14
hydrog
A
A
5
N6
1_555
T
B
20
O4
1_555
WATSON-CRICK
15
hydrog
A
A
6
N1
1_555
T
B
19
N3
1_555
WATSON-CRICK
16
hydrog
A
A
6
N6
1_555
T
B
19
O4
1_555
WATSON-CRICK
17
hydrog
T
A
7
N3
1_555
A
B
18
N1
1_555
WATSON-CRICK
18
hydrog
T
A
7
O4
1_555
A
B
18
N6
1_555
WATSON-CRICK
19
hydrog
T
A
8
N3
1_555
A
B
17
N1
1_555
WATSON-CRICK
20
hydrog
T
A
8
O4
1_555
A
B
17
N6
1_555
WATSON-CRICK
21
hydrog
C
A
9
O2
1_555
G
B
16
N2
1_555
WATSON-CRICK
22
hydrog
C
A
9
N3
1_555
G
B
16
N1
1_555
WATSON-CRICK
23
hydrog
C
A
9
N4
1_555
G
B
16
O6
1_555
WATSON-CRICK
24
hydrog
G
A
10
N2
1_555
C
B
15
O2
1_555
WATSON-CRICK
25
hydrog
G
A
10
N1
1_555
C
B
15
N3
1_555
WATSON-CRICK
26
hydrog
G
A
10
O6
1_555
C
B
15
N4
1_555
WATSON-CRICK
27
hydrog
C
A
11
O2
1_555
G
B
14
N2
1_555
WATSON-CRICK
28
hydrog
C
A
11
N3
1_555
G
B
14
N1
1_555
WATSON-CRICK
29
hydrog
C
A
11
N4
1_555
G
B
14
O6
1_555
WATSON-CRICK
30
hydrog
G
A
12
N2
1_555
C
B
13
O2
1_555
WATSON-CRICK
31
hydrog
G
A
12
N1
1_555
C
B
13
N3
1_555
WATSON-CRICK
32
hydrog
G
A
12
O6
1_555
C
B
13
N4
1_555
WATSON-CRICK
_symmetry.block_id BDL001
_symmetry.space_group_name_H-M 'P 21 21 21'