List of data items in ./cif_adh041.0609
data_ADH041.
_block.id ADH041
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*
G
A
1
.
7.231
-2.196
-5.399
1.00
22.25
1
1
2
C5*
G
A
1
.
6.950
-3.464
-4.723
1.00
15.86
1
1
3
C4*
G
A
1
.
8.299
-4.018
-4.302
1.00
15.20
1
1
4
O4*
G
A
1
.
9.257
-3.779
-5.318
1.00
10.85
1
1
5
C3*
G
A
1
.
8.912
-3.354
-3.074
1.00
15.62
1
1
6
O3*
G
A
1
.
8.397
-3.826
-1.833
1.00
20.67
1
1
163
O1
HOH
S
9
.
14.585
15.313
1.617
1.00
14.98
2
.
164
O2
HOH
S
10
.
14.594
0.902
9.098
1.00
22.76
2
.
165
O3
HOH
S
11
.
16.943
10.508
6.253
1.00
57.46
2
.
_atom_sites.block_id ADH041
_atom_sites.frac_tran_matrix[1][1] 0.023496
_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] 0.023496
_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] 0.040634
_cell.block_id ADH041
_cell.length_a 42.560
_cell.length_b 42.560
_cell.length_c 24.610
_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
;
Crystal and Molecular Structure of d(GTCTAGAC)
;
DK
'Acta Crystallogr.,Sect.B'
48
714
1992
719
ASBSDK
0108-7681
loop_
_citation_author.citation_id
_citation_author.name
primary
'Cervi, A.'
primary
'Langlois DEstaintot, B.'
primary
'Hunter, W. N.'
_computing.block_id ADH041
_computing.structure_refinement 'NUCLSQ'
_diffrn.block_id ADH041
_diffrn.ambient_temp 295.00
_diffrn_measurement.block_id ADH041
_diffrn_measurement.device_type DIFFRACTOMETER
_diffrn_measurement.device_specific 'RIGAKU AFC-5'
_diffrn_radiation.block_id ADH041
_diffrn_radiation.source_type 'ROTATING ANODE '
_diffrn_radiation.wavelength 1.54
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
8
'polydeoxyribonucleotide'
loop_
_entity_poly_seq.entity_id
_entity_poly_seq.mon_id
_entity_poly_seq.num
1
G
1
1
T
2
1
C
3
1
T
4
1
A
5
1
G
6
1
A
7
1
C
8
_exptl_crystal_grow.crystal_id 1
_exptl_crystal_grow.method 'vapor diffusion'
_exptl_crystal_grow.pH 6.8
_exptl_crystal_grow.temp '295.0'
loop_
_exptl_crystal_grow_comp.id
_exptl_crystal_grow_comp.sol_id
_exptl_crystal_grow_comp.name
1
1
'MPD'
2
1
'Na Cacodylate'
3
1
'MgCl2'
4
1
'Spermine HCL'
5
2
'MPD'
_struct.block_id ADH041
_struct.title
;
5'-D(*GP*TP*CP*TP*AP*GP*AP*C)-3'
;
_struct.keywords 'DEOXYRIBONUCLEIC ACID'
loop_
_struct_asym.id
_struct_asym.entity_id
_struct_asym.details
A
1
'NUCLEIC ACID'
S
2
'H2O'
_struct_biol.id 1
_struct_biol.details 'FULL DUPLEX A DNA'
loop_
_struct_biol_gen.biol_id
_struct_biol_gen.asym_id
_struct_biol_gen.symmetry
1
A
1_555
1
A
7_555
1
S
1_555
1
S
7_555
loop_
_struct_biol_keywords.biol_id
_struct_biol_keywords.text
1
'DNA'
1
'A 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-RHA
G
A
1
C
A
8
loop_
_struct_conn_type.id
_struct_conn_type.criteria
hydrog
;
N to O distance > 2.5 Angstroms and < 3.5 Angstroms,
N - O - C angle < 120 degrees
;
loop_
_struct_conf_type.id
_struct_conf_type.criteria
HELX-RHA
'AUTHOR JUDGEMENT'
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
G
A
1
N2
1_555
C
A
8
O2
7_555
WATSON-CRICK
2
hydrog
G
A
1
N1
1_555
C
A
8
N3
7_555
WATSON-CRICK
3
hydrog
G
A
1
O6
1_555
C
A
8
N4
7_555
WATSON-CRICK
4
hydrog
T
A
2
N3
1_555
A
A
7
N1
7_555
WATSON-CRICK
5
hydrog
T
A
2
O4
1_555
A
A
7
N6
7_555
WATSON-CRICK
6
hydrog
C
A
3
O2
1_555
G
A
6
N2
7_555
WATSON-CRICK
7
hydrog
C
A
3
N3
1_555
G
A
6
N1
7_555
WATSON-CRICK
8
hydrog
C
A
3
N4
1_555
G
A
6
O6
7_555
WATSON-CRICK
9
hydrog
T
A
4
N3
1_555
A
A
5
N1
7_555
WATSON-CRICK
10
hydrog
T
A
4
O4
1_555
A
A
5
N6
7_555
WATSON-CRICK
11
hydrog
A
A
5
N1
1_555
T
A
4
N3
7_555
WATSON-CRICK
12
hydrog
A
A
5
N6
1_555
T
A
4
O4
7_555
WATSON-CRICK
13
hydrog
G
A
6
N2
1_555
C
A
3
O2
7_555
WATSON-CRICK
14
hydrog
G
A
6
N1
1_555
C
A
3
N3
7_555
WATSON-CRICK
15
hydrog
G
A
6
O6
1_555
C
A
3
N4
7_555
WATSON-CRICK
16
hydrog
A
A
7
N1
1_555
T
A
2
N3
7_555
WATSON-CRICK
17
hydrog
A
A
7
N6
1_555
T
A
2
O4
7_555
WATSON-CRICK
18
hydrog
C
A
8
O2
1_555
G
A
1
N2
7_555
WATSON-CRICK
19
hydrog
C
A
8
N3
1_555
G
A
1
N1
7_555
WATSON-CRICK
20
hydrog
C
A
8
N4
1_555
G
A
1
O6
7_555
WATSON-CRICK
_symmetry.block_id ADH041
_symmetry.space_group_name_H-M 'P 43 21 2'