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- PDB-4iqj: Structure of PolIIIalpha-Tauc-DNA complex suggests an atomic mode... -

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Basic information

Entry
Database: PDB / ID: 4iqj
TitleStructure of PolIIIalpha-Tauc-DNA complex suggests an atomic model of the replisome
Components
  • (DNA polymerase III subunit ...DNA polymerase III holoenzyme) x 2
  • DNA (5'-D(*TP*TP*TP*TP*TP*TP*TP*GP*TP*GP*GP*CP*AP*CP*TP*GP*GP*CP*CP*GP*TP*CP*GP*TP*TP*TP*CP*G)-3')
  • DNA (5'-D(P*CP*GP*AP*AP*AP*CP*GP*AP*CP*GP*GP*CP*CP*AP*GP*TP*GP*CP*CP*A)-3')
  • DNA (5'-D(P*CP*GP*AP*AP*AP*CP*GP*AP*CP*GP*GP*CP*CP*AP*GP*TP*GP*CP*CP*AP*(DOC))-3')
KeywordsTRANSFERASE/DNA / Polymerase / alpha subunit / TauC subunit / DNA replication / DNA-directed DNA Polymerase / Nucleotidyltransferase / TRANSFERASE-DNA complex
Function / homology
Function and homology information


DNA polymerase III complex / 3'-5' exonuclease activity / DNA replication / nucleic acid binding / DNA-directed DNA polymerase / DNA-directed DNA polymerase activity / ATP binding / cytoplasm
Similarity search - Function
Ribonucleotide Reductase Protein R1; domain 1 - #100 / Bacterial DNA polymerase III alpha subunit, thumb domain / Bacterial DNA polymerase III alpha subunit, thumb domain / DNA polymerase III, alpha subunit / Bacterial DNA polymerase III, alpha subunit, NTPase domain / DNA polymerase, helix-hairpin-helix motif / DNA polymerase III alpha subunit finger domain / Bacterial DNA polymerase III alpha NTPase domain / Helix-hairpin-helix motif / Bacterial DNA polymerase III alpha subunit finger domain ...Ribonucleotide Reductase Protein R1; domain 1 - #100 / Bacterial DNA polymerase III alpha subunit, thumb domain / Bacterial DNA polymerase III alpha subunit, thumb domain / DNA polymerase III, alpha subunit / Bacterial DNA polymerase III, alpha subunit, NTPase domain / DNA polymerase, helix-hairpin-helix motif / DNA polymerase III alpha subunit finger domain / Bacterial DNA polymerase III alpha NTPase domain / Helix-hairpin-helix motif / Bacterial DNA polymerase III alpha subunit finger domain / DNA polymerase III, subunit gamma/ tau, N-terminal / DNA polymerase III, gamma subunit, domain III / DNA polymerase III subunits gamma and tau domain III / PHP domain / PHP domain / Polymerase/histidinol phosphatase, N-terminal / DNA polymerase alpha chain like domain / Polymerase/histidinol phosphatase-like / Ribonucleotide Reductase Protein R1; domain 1 / OB-fold nucleic acid binding domain, AA-tRNA synthetase-type / OB-fold nucleic acid binding domain / ClpA/B family / Metal-dependent hydrolases / Arc Repressor Mutant, subunit A / ATPases associated with a variety of cellular activities / AAA+ ATPase domain / TIM Barrel / Alpha-Beta Barrel / P-loop containing nucleoside triphosphate hydrolase / Orthogonal Bundle / Mainly Alpha / Alpha Beta
Similarity search - Domain/homology
DNA / DNA (> 10) / DNA polymerase III subunit gamma/tau / DNA polymerase III subunit alpha
Similarity search - Component
Biological speciesThermus aquaticus (bacteria)
Synthetic construct (others)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.2 Å
AuthorsLiu, B. / Lin, J. / Steitz, T.
Citation
Journal: Structure / Year: 2013
Title: Structure of PolIIIalpha-Tauc-DNA complex suggests an atomic model of the replisome
Authors: Liu, B. / Lin, J. / Steitz, T.A.
#1: Journal: Cell(Cambridge,Mass.) / Year: 2006
Title: The structure of T. aquaticus DNA polymerase III is distinct from eukaryotic replicative DNA polymerases.
Authors: Bailey, S. / Wing, R.A. / Steitz, T.A.
#2: Journal: J.Mol.Biol. / Year: 2008
Title: Insights into the replisome from the structure of a ternary complex of the DNA polymerase III alpha-subunit.
Authors: Wing, R.A. / Bailey, S. / Steitz, T.A.
History
DepositionJan 11, 2013Deposition site: RCSB / Processing site: RCSB
Revision 1.0Mar 13, 2013Provider: repository / Type: Initial release
Revision 1.1Jun 19, 2013Group: Database references
Revision 2.0Apr 20, 2022Group: Advisory / Atomic model ...Advisory / Atomic model / Data collection / Database references / Derived calculations / Source and taxonomy / Structure summary
Category: atom_site / atom_site_anisotrop ...atom_site / atom_site_anisotrop / database_2 / entity / entity_src_gen / ndb_struct_conf_na / ndb_struct_na_base_pair / ndb_struct_na_base_pair_step / pdbx_entity_nonpoly / pdbx_entity_src_syn / pdbx_nonpoly_scheme / pdbx_poly_seq_scheme / pdbx_struct_assembly_gen / pdbx_struct_conn_angle / pdbx_unobs_or_zero_occ_atoms / pdbx_unobs_or_zero_occ_residues / pdbx_validate_close_contact / pdbx_validate_rmsd_angle / struct_asym / struct_conn / struct_conn_type / struct_ref / struct_ref_seq / struct_ref_seq_dif / struct_site / struct_site_gen
Item: _atom_site.B_iso_or_equiv / _atom_site.Cartn_x ..._atom_site.B_iso_or_equiv / _atom_site.Cartn_x / _atom_site.Cartn_y / _atom_site.Cartn_z / _atom_site.auth_asym_id / _atom_site.auth_atom_id / _atom_site.auth_comp_id / _atom_site.auth_seq_id / _atom_site.group_PDB / _atom_site.label_asym_id / _atom_site.label_atom_id / _atom_site.label_comp_id / _atom_site.label_entity_id / _atom_site.label_seq_id / _atom_site.type_symbol / _atom_site_anisotrop.id / _atom_site_anisotrop.pdbx_label_asym_id / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _entity_src_gen.pdbx_beg_seq_num / _entity_src_gen.pdbx_end_seq_num / _entity_src_gen.pdbx_gene_src_gene / _entity_src_gen.pdbx_seq_type / _pdbx_entity_src_syn.pdbx_beg_seq_num / _pdbx_entity_src_syn.pdbx_end_seq_num / _pdbx_poly_seq_scheme.auth_mon_id / _pdbx_poly_seq_scheme.auth_seq_num / _pdbx_poly_seq_scheme.pdb_mon_id / _pdbx_struct_assembly_gen.asym_id_list / _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_comp_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_label_atom_id / _pdbx_struct_conn_angle.ptnr2_label_comp_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_ref.db_code / _struct_ref.db_name / _struct_ref.entity_id / _struct_ref.pdbx_align_begin / _struct_ref.pdbx_db_accession / _struct_ref.pdbx_seq_one_letter_code / _struct_ref_seq.db_align_beg / _struct_ref_seq.db_align_end / _struct_ref_seq.pdbx_auth_seq_align_beg / _struct_ref_seq.pdbx_auth_seq_align_end / _struct_ref_seq.pdbx_db_accession / _struct_ref_seq.pdbx_strand_id / _struct_ref_seq.ref_id / _struct_ref_seq.seq_align_beg / _struct_ref_seq.seq_align_end / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id / _struct_site_gen.label_asym_id
Revision 2.1Sep 20, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model / struct_ncs_dom_lim
Item: _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id ..._struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
E: DNA (5'-D(P*CP*GP*AP*AP*AP*CP*GP*AP*CP*GP*GP*CP*CP*AP*GP*TP*GP*CP*CP*A)-3')
F: DNA (5'-D(*TP*TP*TP*TP*TP*TP*TP*GP*TP*GP*GP*CP*AP*CP*TP*GP*GP*CP*CP*GP*TP*CP*GP*TP*TP*TP*CP*G)-3')
G: DNA (5'-D(P*CP*GP*AP*AP*AP*CP*GP*AP*CP*GP*GP*CP*CP*AP*GP*TP*GP*CP*CP*A)-3')
H: DNA (5'-D(*TP*TP*TP*TP*TP*TP*TP*GP*TP*GP*GP*CP*AP*CP*TP*GP*GP*CP*CP*GP*TP*CP*GP*TP*TP*TP*CP*G)-3')
I: DNA (5'-D(P*CP*GP*AP*AP*AP*CP*GP*AP*CP*GP*GP*CP*CP*AP*GP*TP*GP*CP*CP*AP*(DOC))-3')
J: DNA (5'-D(*TP*TP*TP*TP*TP*TP*TP*GP*TP*GP*GP*CP*AP*CP*TP*GP*GP*CP*CP*GP*TP*CP*GP*TP*TP*TP*CP*G)-3')
K: DNA (5'-D(P*CP*GP*AP*AP*AP*CP*GP*AP*CP*GP*GP*CP*CP*AP*GP*TP*GP*CP*CP*A)-3')
L: DNA (5'-D(*TP*TP*TP*TP*TP*TP*TP*GP*TP*GP*GP*CP*AP*CP*TP*GP*GP*CP*CP*GP*TP*CP*GP*TP*TP*TP*CP*G)-3')
A: DNA polymerase III subunit alpha
B: DNA polymerase III subunit alpha
C: DNA polymerase III subunit alpha
D: DNA polymerase III subunit alpha
M: DNA polymerase III subunit gamma/tau
N: DNA polymerase III subunit gamma/tau
O: DNA polymerase III subunit gamma/tau
P: DNA polymerase III subunit gamma/tau
hetero molecules


Theoretical massNumber of molelcules
Total (without water)688,79232
Polymers687,91016
Non-polymers88216
Water0
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)188.530, 94.970, 204.080
Angle α, β, γ (deg.)90.00, 89.97, 90.00
Int Tables number4
Space group name H-MP1211
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11E
21G
12E
22I
13E
23K
14F
24H
15F
25J
16F
26L
17G
27I
18G
28K
19H
29J
110H
210L
111I
211K
112J
212L
113A
213B
114A
214C
115A
215D
116B
216C
117B
217D
118C
218D
119M
219N
120M
220O
121M
221P
122N
222O
123N
223P
124O
224P

NCS domain segments:

Component-ID: 0 / Refine code: 0

Dom-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11DCDCDADAEA1 - 201 - 20
21DCDCDADAGC1 - 201 - 20
12DCDCDADAEA1 - 201 - 20
22DCDCDADAIE1 - 201 - 20
13DCDCDADAEA1 - 201 - 20
23DCDCDADAKG1 - 201 - 20
14DTDTDCDCFB9 - 279 - 27
24DTDTDCDCHD9 - 279 - 27
15DTDTDCDCFB9 - 279 - 27
25DTDTDCDCJF9 - 279 - 27
16DTDTDCDCFB9 - 279 - 27
26DTDTDCDCLH9 - 279 - 27
17DCDCDADAGC1 - 201 - 20
27DCDCDADAIE1 - 201 - 20
18DCDCDADAGC1 - 201 - 20
28DCDCDADAKG1 - 201 - 20
19DTDTDCDCHD6 - 276 - 27
29DTDTDCDCJF6 - 276 - 27
110DTDTDCDCHD5 - 275 - 27
210DTDTDCDCLH5 - 275 - 27
111DCDCDADAIE1 - 201 - 20
211DCDCDADAKG1 - 201 - 20
112DTDTDCDCJF6 - 276 - 27
212DTDTDCDCLH6 - 276 - 27
113LEULEUPHEPHEAI5 - 12205 - 1220
213LEULEUPHEPHEBJ5 - 12205 - 1220
114LEULEUPHEPHEAI5 - 12205 - 1220
214LEULEUPHEPHECK5 - 12205 - 1220
115LEULEUPHEPHEAI5 - 12205 - 1220
215LEULEUPHEPHEDL5 - 12205 - 1220
116LEULEUPHEPHEBJ5 - 12205 - 1220
216LEULEUPHEPHECK5 - 12205 - 1220
117LEULEUPHEPHEBJ5 - 12205 - 1220
217LEULEUPHEPHEDL5 - 12205 - 1220
118LEULEUPHEPHECK5 - 12205 - 1220
218LEULEUPHEPHEDL5 - 12205 - 1220
119HISHISPROPROMM367 - 5431 - 177
219HISHISPROPRONN367 - 5431 - 177
120HISHISPROPROMM367 - 5431 - 177
220HISHISPROPROOO367 - 5431 - 177
121HISHISPROPROMM367 - 5431 - 177
221HISHISPROPROPP367 - 5431 - 177
122HISHISPROPRONN367 - 5431 - 177
222HISHISPROPROOO367 - 5431 - 177
123HISHISPROPRONN367 - 5431 - 177
223HISHISPROPROPP367 - 5431 - 177
124HISHISPROPROOO367 - 5431 - 177
224HISHISPROPROPP367 - 5431 - 177

NCS ensembles :
ID
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24

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Components

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DNA chain , 3 types, 8 molecules EGKFHJLI

#1: DNA chain DNA (5'-D(P*CP*GP*AP*AP*AP*CP*GP*AP*CP*GP*GP*CP*CP*AP*GP*TP*GP*CP*CP*A)-3')


Mass: 6137.984 Da / Num. of mol.: 3 / Source method: obtained synthetically / Details: DNA substrate primer strand / Source: (synth.) Synthetic construct (others)
#2: DNA chain
DNA (5'-D(*TP*TP*TP*TP*TP*TP*TP*GP*TP*GP*GP*CP*AP*CP*TP*GP*GP*CP*CP*GP*TP*CP*GP*TP*TP*TP*CP*G)-3')


Mass: 8591.493 Da / Num. of mol.: 4 / Source method: obtained synthetically / Details: DNA substrate template strand / Source: (synth.) Synthetic construct (others)
#3: DNA chain DNA (5'-D(P*CP*GP*AP*AP*AP*CP*GP*AP*CP*GP*GP*CP*CP*AP*GP*TP*GP*CP*CP*AP*(DOC))-3')


Mass: 6411.167 Da / Num. of mol.: 1 / Source method: obtained synthetically / Details: DNA substrate primer strand / Source: (synth.) Synthetic construct (others)

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DNA polymerase III subunit ... , 2 types, 8 molecules ABCDMNOP

#4: Protein
DNA polymerase III subunit alpha / DNA polymerase III holoenzyme


Mass: 137579.422 Da / Num. of mol.: 4 / Fragment: DNA polymerase III subunit alpha
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Thermus aquaticus (bacteria) / Gene: dnaE / Production host: Escherichia coli (E. coli) / References: UniProt: Q9XDH5, DNA-directed DNA polymerase
#5: Protein
DNA polymerase III subunit gamma/tau / DNA polymerase III holoenzyme


Mass: 19600.293 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Thermus aquaticus (bacteria) / Gene: dnaX_2, dnaX, BVI061214_00485 / Production host: Escherichia coli (E. coli)
References: UniProt: A0A0M9ACL9, DNA-directed DNA polymerase

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Non-polymers , 2 types, 16 molecules

#6: Chemical
ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: Zn
#7: Chemical
ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Mg

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 2.66 Å3/Da / Density % sol: 53.69 %
Crystal growTemperature: 298 K / Method: vapor diffusion, sitting drop / pH: 8.8
Details: 0.1 M TRIS pH 8.8, 18% (w/v) polyethylene glycol 4000, 0.2 M MgCl2, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: ALS / Beamline: 8.2.2 / Wavelength: 0.9999 Å
DetectorType: ADSC QUANTUM 315 / Detector: CCD / Date: Sep 10, 2011
RadiationMonochromator: optical system that acts as a narrow-band-pass
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9999 Å / Relative weight: 1
ReflectionResolution: 3.198→50 Å / Num. all: 112427 / Num. obs: 112427 / % possible obs: 93.8 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2 / Redundancy: 2.4 % / Rsym value: 0.044 / Net I/σ(I): 11.8
Reflection shellResolution: 3.198→3.37 Å / Redundancy: 2.3 % / Mean I/σ(I) obs: 1.8 / Rsym value: 0.539 / % possible all: 93.8

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Processing

Software
NameVersionClassification
BOSdata collection
PHASERphasing
PHENIXmodel building
REFMAC5.5.0109refinement
iMOSFLMdata reduction
SCALAdata scaling
PHENIXphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 2HPI

2hpi


Resolution: 3.2→20 Å / Cor.coef. Fo:Fc: 0.911 / Cor.coef. Fo:Fc free: 0.875 / SU B: 61.343 / SU ML: 0.495 / Cross valid method: THROUGHOUT / ESU R Free: 0.137 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.30474 5710 5 %RANDOM
Rwork0.26434 ---
obs0.26631 108754 96.03 %-
all-108754 --
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso mean: 151.765 Å2
Baniso -1Baniso -2Baniso -3
1--4.2 Å2-0 Å2-1.31 Å2
2--9.18 Å20 Å2
3----4.98 Å2
Refinement stepCycle: LAST / Resolution: 3.2→20 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms41665 3566 34 0 45265
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.010.01946545
X-RAY DIFFRACTIONr_bond_other_d00.0243355
X-RAY DIFFRACTIONr_angle_refined_deg1.2721.90663613
X-RAY DIFFRACTIONr_angle_other_deg3.544399810
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.36955182
X-RAY DIFFRACTIONr_dihedral_angle_2_deg29.24722.9932068
X-RAY DIFFRACTIONr_dihedral_angle_3_deg14.564157455
X-RAY DIFFRACTIONr_dihedral_angle_4_deg11.83915437
X-RAY DIFFRACTIONr_chiral_restr0.0670.26751
X-RAY DIFFRACTIONr_gen_planes_refined0.0070.02149723
X-RAY DIFFRACTIONr_gen_planes_other0.0060.0210555
X-RAY DIFFRACTIONr_nbd_refined
X-RAY DIFFRACTIONr_nbd_other
X-RAY DIFFRACTIONr_nbtor_refined
X-RAY DIFFRACTIONr_nbtor_other
X-RAY DIFFRACTIONr_xyhbond_nbd_refined
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined
X-RAY DIFFRACTIONr_symmetry_vdw_other
X-RAY DIFFRACTIONr_symmetry_hbond_refined
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_symmetry_metal_ion_refined
X-RAY DIFFRACTIONr_symmetry_metal_ion_other
X-RAY DIFFRACTIONr_mcbond_it5.2881.526008
X-RAY DIFFRACTIONr_mcbond_other
X-RAY DIFFRACTIONr_mcangle_it7.969241644
X-RAY DIFFRACTIONr_scbond_it5.767320557
X-RAY DIFFRACTIONr_scangle_it8.7364.521995
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Weight position: 0.05

Ens-IDDom-IDAuth asym-IDNumberRms dev position (Å)
11E24410.23
12G24410.23
21E25320.23
22I25320.23
31E25450.23
32K25450.23
41F23020.24
42H23020.24
51F21860.25
52J21860.25
61F23510.24
62L23510.24
71G25450.24
72I25450.24
81G25880.22
82K25880.22
91H25700.23
92J25700.23
101H28570.21
102L28570.21
111I27220.22
112K27220.22
121J26550.21
122L26550.21
131A1214010.21
132B1214010.21
141A1200830.22
142C1200830.22
151A1214630.22
152D1214630.22
161B1189450.22
162C1189450.22
171B1213580.22
172D1213580.22
181C1216870.22
182D1216870.22
191M115890.3
192N115890.3
201M114840.29
202O114840.29
211M113270.3
212P113270.3
221N114590.29
222O114590.29
231N111070.3
232P111070.3
241O111640.31
242P111640.31
LS refinement shellResolution: 3.2→3.281 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.321 364 -
Rwork0.295 6947 -
obs--85.36 %
Refinement TLS params.

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

IDL11 (°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)
10.3178-0.10620.32330.1847-0.08980.3580.0333-0.17050.0506-0.1258-0.1063-0.13350.011-0.18060.0730.3522-0.04990.10870.31130.08060.20319.415-33.51133.0697
20.1375-0.16530.21490.2-0.26160.3516-0.0327-0.0661-0.05570.04010.09610.0603-0.0966-0.135-0.06340.2402-0.0305-0.02770.3152-0.11170.272320.6401-32.43972.5106
30.3742-1.1297-0.24423.66450.86310.57240.1198-0.1236-0.1533-0.53630.17310.4212-0.19880.1097-0.29290.2042-0.0083-0.00460.2288-0.03340.433365.540421.815597.3312
40.3948-0.9461-0.31752.30120.78110.68250.0916-0.0326-0.0195-0.15540.10810.0216-0.0347-0.1123-0.19970.2313-0.06770.05550.2201-0.07030.235669.56111.40592.7253
52.12411.8809-1.39912.3353-0.79381.45880.0511-0.13150.70630.03120.18220.86640.31950.3353-0.23340.7174-0.09740.0790.4430.29810.527330.271972.8026103.6069
60.0134-0.0341-0.03730.28130.2810.28180.0149-0.0170.04880.12630.0689-0.06160.11090.0847-0.08380.2581-0.08060.10890.26050.06250.25228.406869.9425106.4375
71.1176-0.88661.11920.9346-0.67211.35830.13450.24330.3847-0.0132-0.4853-0.2920.221-0.02380.35080.2165-0.07160.06850.40540.06980.174777.7574-87.1532-3.1539
81.1075-1.61441.97322.6787-2.85753.53330.08140.09220.03880.0028-0.2080.20160.10490.18140.12650.1399-0.00990.02740.26340.04070.373.8849-82.356-6.9505
90.0750.04160.0290.0342-0.01520.11620.0260.0029-0.01040.0338-0.0026-0.0089-0.00260.0309-0.02350.29230.02990.06910.20360.00880.209722.38976.333317.6379
100.0692-0.02460.09750.0117-0.04180.17440.0025-0.0077-0.007-0.00780.00450.0082-0.00870.0365-0.00710.2720.010.07040.20040.02460.23272.1932-14.193783.1956
110.094-0.01860.0610.0292-0.01940.04330.02670.00350.0015-0.0082-0.00640.0635-0.0001-0.0037-0.02030.27920.0050.06310.24390.01270.210325.051435.4307118.2989
120.15180.0321-0.01140.01610.03210.17450.0193-0.00260.05190.0097-0.01510.0310.0124-0.0233-0.00420.2740.00010.0750.17750.00320.234769.993-48.0067-15.9945
130.0065-0.0149-0.02250.06450.12110.3451-0.0292-0.003-0.01830.0070.0185-0.0143-0.17550.00970.01060.3642-0.0132-0.01070.21610.01050.25093.0959-36.990351.9745
140.3210.07090.31520.03890.05880.35080.0026-0.06290.07120.064-0.0195-0.0178-0.0797-0.0360.01690.32870.07040.0460.20880.00440.20851.515231.435348.9701
151.4794-0.6237-0.53670.4320.39460.3654-0.0301-0.20430.34990.02230.139-0.11210.03890.1243-0.10890.2036-0.05520.02850.20930.04130.363149.864277.7952154.6006
161.67880.11740.00280.1567-0.32730.74710.05620.129-0.0215-0.0249-0.0415-0.01290.11310.0881-0.01470.31220.1282-0.04430.2016-0.04130.18391.2953-91.6157-52.955
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1E1 - 20
2X-RAY DIFFRACTION2F9 - 28
3X-RAY DIFFRACTION3G1 - 20
4X-RAY DIFFRACTION4H2 - 28
5X-RAY DIFFRACTION5I1 - 20
6X-RAY DIFFRACTION6J6 - 28
7X-RAY DIFFRACTION7K1 - 20
8X-RAY DIFFRACTION8L5 - 28
9X-RAY DIFFRACTION9A5 - 1220
10X-RAY DIFFRACTION9A1301 - 1304
11X-RAY DIFFRACTION10B5 - 1220
12X-RAY DIFFRACTION10B1301 - 1304
13X-RAY DIFFRACTION11C5 - 1220
14X-RAY DIFFRACTION11C1301 - 1304
15X-RAY DIFFRACTION12D5 - 1220
16X-RAY DIFFRACTION12D1301 - 1304
17X-RAY DIFFRACTION13M367 - 543
18X-RAY DIFFRACTION14N367 - 543
19X-RAY DIFFRACTION15O367 - 543
20X-RAY DIFFRACTION16P367 - 543

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