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- PDB-4guo: structure of p73 DNA binding domain complex with 12 bp DNA -

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Basic information

Entry
Database: PDB / ID: 4guo
Titlestructure of p73 DNA binding domain complex with 12 bp DNA
Components
  • DNA (5'-D(*CP*GP*GP*GP*CP*AP*AP*GP*CP*CP*CP*G)-3')
  • DNA (5'-D(*CP*GP*GP*GP*CP*TP*TP*GP*CP*CP*CP*G)-3')
  • Tumor protein p73
KeywordsTRANSCRIPTION/DNA / TUMOR SUPPRESSOR / BETA-IMMUNOGLOBULIN FOLD / DNA BINDING / TRANSCRIPTION FACTOR / DNA / TRANSCRIPTION-DNA complex
Function / homology
Function and homology information


positive regulation of lung ciliated cell differentiation / negative regulation of cardiac muscle cell proliferation / TP53 Regulates Transcription of Death Receptors and Ligands / Activation of PUMA and translocation to mitochondria / Regulation of TP53 Activity through Association with Co-factors / TP53 Regulates Transcription of Caspase Activators and Caspases / TP53 Regulates Transcription of Genes Involved in Cytochrome C Release / TP53 regulates transcription of several additional cell death genes whose specific roles in p53-dependent apoptosis remain uncertain / intrinsic apoptotic signaling pathway in response to DNA damage by p53 class mediator / mismatch repair ...positive regulation of lung ciliated cell differentiation / negative regulation of cardiac muscle cell proliferation / TP53 Regulates Transcription of Death Receptors and Ligands / Activation of PUMA and translocation to mitochondria / Regulation of TP53 Activity through Association with Co-factors / TP53 Regulates Transcription of Caspase Activators and Caspases / TP53 Regulates Transcription of Genes Involved in Cytochrome C Release / TP53 regulates transcription of several additional cell death genes whose specific roles in p53-dependent apoptosis remain uncertain / intrinsic apoptotic signaling pathway in response to DNA damage by p53 class mediator / mismatch repair / MDM2/MDM4 family protein binding / transcription corepressor binding / regulation of mitotic cell cycle / intrinsic apoptotic signaling pathway in response to DNA damage / protein tetramerization / promoter-specific chromatin binding / p53 binding / regulation of gene expression / RUNX1 regulates transcription of genes involved in differentiation of HSCs / DNA-binding transcription activator activity, RNA polymerase II-specific / DNA-binding transcription factor binding / RNA polymerase II-specific DNA-binding transcription factor binding / regulation of apoptotic process / DNA-binding transcription factor activity, RNA polymerase II-specific / regulation of cell cycle / transcription cis-regulatory region binding / RNA polymerase II cis-regulatory region sequence-specific DNA binding / DNA-binding transcription factor activity / negative regulation of cell population proliferation / DNA damage response / protein kinase binding / positive regulation of DNA-templated transcription / chromatin / positive regulation of transcription by RNA polymerase II / DNA-templated transcription / nucleoplasm / metal ion binding / identical protein binding / nucleus / cytosol
Similarity search - Function
Tumour protein p73, SAM domain / Immunoglobulin-like - #720 / : / p53 family signature. / p53, tetramerisation domain / P53 tetramerisation motif / p53, DNA-binding domain / P53 DNA-binding domain / p53 tumour suppressor family / p53-like tetramerisation domain superfamily ...Tumour protein p73, SAM domain / Immunoglobulin-like - #720 / : / p53 family signature. / p53, tetramerisation domain / P53 tetramerisation motif / p53, DNA-binding domain / P53 DNA-binding domain / p53 tumour suppressor family / p53-like tetramerisation domain superfamily / p53/RUNT-type transcription factor, DNA-binding domain superfamily / SAM domain (Sterile alpha motif) / p53-like transcription factor, DNA-binding / Sterile alpha motif. / Sterile alpha motif domain / Sterile alpha motif/pointed domain superfamily / Immunoglobulin-like / Sandwich / Mainly Beta
Similarity search - Domain/homology
DNA / DNA (> 10) / Tumor protein p73
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.19 Å
AuthorsEthayathulla, A.S. / Viadiu, H.
CitationJournal: To be Published
Title: structure of p73 DNA binding domain complex with 12 bp DNA
Authors: S Ethayathulla, A. / Viadiu, H.
History
DepositionAug 29, 2012Deposition site: RCSB / Processing site: RCSB
Revision 1.0Nov 27, 2013Provider: repository / Type: Initial release
Revision 1.1Jan 24, 2018Group: Structure summary / Category: audit_author / Item: _audit_author.name
Revision 1.2Sep 13, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn / struct_ncs_dom_lim / struct_ref_seq_dif / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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_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.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_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 / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Revision 1.3Nov 6, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: Tumor protein p73
B: Tumor protein p73
C: Tumor protein p73
D: Tumor protein p73
I: Tumor protein p73
J: Tumor protein p73
K: Tumor protein p73
L: Tumor protein p73
E: DNA (5'-D(*CP*GP*GP*GP*CP*AP*AP*GP*CP*CP*CP*G)-3')
F: DNA (5'-D(*CP*GP*GP*GP*CP*TP*TP*GP*CP*CP*CP*G)-3')
G: DNA (5'-D(*CP*GP*GP*GP*CP*AP*AP*GP*CP*CP*CP*G)-3')
H: DNA (5'-D(*CP*GP*GP*GP*CP*TP*TP*GP*CP*CP*CP*G)-3')
M: DNA (5'-D(*CP*GP*GP*GP*CP*AP*AP*GP*CP*CP*CP*G)-3')
N: DNA (5'-D(*CP*GP*GP*GP*CP*TP*TP*GP*CP*CP*CP*G)-3')
O: DNA (5'-D(*CP*GP*GP*GP*CP*AP*AP*GP*CP*CP*CP*G)-3')
P: DNA (5'-D(*CP*GP*GP*GP*CP*TP*TP*GP*CP*CP*CP*G)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)220,04624
Polymers219,52316
Non-polymers5238
Water2,450136
1
A: Tumor protein p73
B: Tumor protein p73
C: Tumor protein p73
D: Tumor protein p73
E: DNA (5'-D(*CP*GP*GP*GP*CP*AP*AP*GP*CP*CP*CP*G)-3')
F: DNA (5'-D(*CP*GP*GP*GP*CP*TP*TP*GP*CP*CP*CP*G)-3')
G: DNA (5'-D(*CP*GP*GP*GP*CP*AP*AP*GP*CP*CP*CP*G)-3')
H: DNA (5'-D(*CP*GP*GP*GP*CP*TP*TP*GP*CP*CP*CP*G)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)110,02312
Polymers109,7618
Non-polymers2624
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
I: Tumor protein p73
J: Tumor protein p73
K: Tumor protein p73
L: Tumor protein p73
M: DNA (5'-D(*CP*GP*GP*GP*CP*AP*AP*GP*CP*CP*CP*G)-3')
N: DNA (5'-D(*CP*GP*GP*GP*CP*TP*TP*GP*CP*CP*CP*G)-3')
O: DNA (5'-D(*CP*GP*GP*GP*CP*AP*AP*GP*CP*CP*CP*G)-3')
P: DNA (5'-D(*CP*GP*GP*GP*CP*TP*TP*GP*CP*CP*CP*G)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)110,02312
Polymers109,7618
Non-polymers2624
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)82.250, 104.329, 123.324
Angle α, β, γ (deg.)90.00, 96.38, 90.00
Int Tables number4
Space group name H-MP1211
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails (eV)
11A
21B
12A
22C
13A
23D
14A
24I
15A
25J
16A
26K
17A
27L
18B
28C
19B
29D
110B
210I
111B
211J
112B
212K
113B
213L
114C
214D
115C
215I
116C
216J
117C
217K
118C
218L
119D
219I
120D
220J
121D
221K
122D
222L
123I
223J
124I
224K
125I
225L
126J
226K
127J
227L
128K
228L
129E
229M
130E
230O
131E
231F
132E
232H
133E
233N
134E
234P
135M
235O
136M
236F
137M
237H
138M
238N
139M
239P
140O
240F
141O
241H
142O
242N
143O
243P
144F
244H
145F
245N
146F
246P
147H
247N
148H
248P
149N
249P

NCS domain segments:

Component-ID: _ / Refine code: _

Dom-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11PHEPHEARGARGAA114 - 31012 - 208
21PHEPHEARGARGBB114 - 31012 - 208
12HISHISGLNGLNAA112 - 31210 - 210
22HISHISGLNGLNCC112 - 31210 - 210
13PHEPHEARGARGAA114 - 31012 - 208
23PHEPHEARGARGDD114 - 31012 - 208
14ILEILEGLUGLUAA115 - 31113 - 209
24ILEILEGLUGLUIE115 - 31113 - 209
15PHEPHEGLUGLUAA114 - 31112 - 209
25PHEPHEGLUGLUJF114 - 31112 - 209
16HISHISARGARGAA112 - 31010 - 208
26HISHISARGARGKG112 - 31010 - 208
17HISHISARGARGAA112 - 31010 - 208
27HISHISARGARGLH112 - 31010 - 208
18PHEPHEARGARGBB114 - 31012 - 208
28PHEPHEARGARGCC114 - 31012 - 208
19PHEPHEGLUGLUBB114 - 31112 - 209
29PHEPHEGLUGLUDD114 - 31112 - 209
110ILEILEARGARGBB115 - 31013 - 208
210ILEILEARGARGIE115 - 31013 - 208
111PHEPHEARGARGBB114 - 31012 - 208
211PHEPHEARGARGJF114 - 31012 - 208
112PHEPHEARGARGBB114 - 31012 - 208
212PHEPHEARGARGKG114 - 31012 - 208
113PHEPHEARGARGBB114 - 31012 - 208
213PHEPHEARGARGLH114 - 31012 - 208
114PHEPHEARGARGCC114 - 31012 - 208
214PHEPHEARGARGDD114 - 31012 - 208
115ILEILEGLUGLUCC115 - 31113 - 209
215ILEILEGLUGLUIE115 - 31113 - 209
116PHEPHEGLUGLUCC114 - 31112 - 209
216PHEPHEGLUGLUJF114 - 31112 - 209
117HISHISARGARGCC112 - 31010 - 208
217HISHISARGARGKG112 - 31010 - 208
118HISHISARGARGCC112 - 31010 - 208
218HISHISARGARGLH112 - 31010 - 208
119ILEILEARGARGDD115 - 31013 - 208
219ILEILEARGARGIE115 - 31013 - 208
120PHEPHEARGARGDD114 - 31012 - 208
220PHEPHEARGARGJF114 - 31012 - 208
121PHEPHEARGARGDD114 - 31012 - 208
221PHEPHEARGARGKG114 - 31012 - 208
122PHEPHEARGARGDD114 - 31012 - 208
222PHEPHEARGARGLH114 - 31012 - 208
123ILEILEGLUGLUIE115 - 31113 - 209
223ILEILEGLUGLUJF115 - 31113 - 209
124ILEILEARGARGIE115 - 31013 - 208
224ILEILEARGARGKG115 - 31013 - 208
125ILEILEARGARGIE115 - 31013 - 208
225ILEILEARGARGLH115 - 31013 - 208
126PHEPHEARGARGJF114 - 31012 - 208
226PHEPHEARGARGKG114 - 31012 - 208
127PHEPHEARGARGJF114 - 31012 - 208
227PHEPHEARGARGLH114 - 31012 - 208
128HISHISGLUGLUKG111 - 3119 - 209
228HISHISGLUGLULH111 - 3119 - 209
129DCDCDGDGEI398 - 4091 - 12
229DCDCDGDGMM600 - 6111 - 12
130DCDCDGDGEI398 - 4091 - 12
230DCDCDGDGOO700 - 7111 - 12
131DCDCDGDGEI398 - 4091 - 12
231DCDCDGDGFJ410 - 4211 - 12
132DCDCDGDGEI398 - 4091 - 12
232DCDCDGDGHL512 - 5231 - 12
133DCDCDGDGEI398 - 4091 - 12
233DCDCDGDGNN612 - 6231 - 12
134DCDCDGDGEI398 - 4091 - 12
234DCDCDGDGPP712 - 7231 - 12
135DCDCDGDGMM600 - 6111 - 12
235DCDCDGDGOO700 - 7111 - 12
136DCDCDGDGMM600 - 6111 - 12
236DCDCDGDGFJ410 - 4211 - 12
137DCDCDGDGMM600 - 6111 - 12
237DCDCDGDGHL512 - 5231 - 12
138DCDCDGDGMM600 - 6111 - 12
238DCDCDGDGNN612 - 6231 - 12
139DCDCDGDGMM600 - 6111 - 12
239DCDCDGDGPP712 - 7231 - 12
140DCDCDGDGOO700 - 7111 - 12
240DCDCDGDGFJ410 - 4211 - 12
141DCDCDGDGOO700 - 7111 - 12
241DCDCDGDGHL512 - 5231 - 12
142DCDCDGDGOO700 - 7111 - 12
242DCDCDGDGNN612 - 6231 - 12
143DCDCDGDGOO700 - 7111 - 12
243DCDCDGDGPP712 - 7231 - 12
144DCDCDGDGFJ410 - 4211 - 12
244DCDCDGDGHL512 - 5231 - 12
145DCDCDGDGFJ410 - 4211 - 12
245DCDCDGDGNN612 - 6231 - 12
146DCDCDGDGFJ410 - 4211 - 12
246DCDCDGDGPP712 - 7231 - 12
147DCDCDGDGHL512 - 5231 - 12
247DCDCDGDGNN612 - 6231 - 12
148DCDCDGDGHL512 - 5231 - 12
248DCDCDGDGPP712 - 7231 - 12
149DCDCDGDGNN612 - 6231 - 12
249DCDCDGDGPP712 - 7231 - 12

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
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49

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Components

#1: Protein
Tumor protein p73 / p53-like transcription factor / p53-related protein


Mass: 23775.955 Da / Num. of mol.: 8 / Fragment: unp residues 115-312
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: human p73, P73, TP73 / Plasmid: pET-28 / Production host: Escherichia coli (E. coli) / Strain (production host): BL-21 (DE3) / References: UniProt: O15350
#2: DNA chain
DNA (5'-D(*CP*GP*GP*GP*CP*AP*AP*GP*CP*CP*CP*G)-3')


Mass: 3673.394 Da / Num. of mol.: 4 / Source method: obtained synthetically
#3: DNA chain
DNA (5'-D(*CP*GP*GP*GP*CP*TP*TP*GP*CP*CP*CP*G)-3')


Mass: 3655.366 Da / Num. of mol.: 4 / Source method: obtained synthetically
#4: Chemical
ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Zn
#5: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 136 / Source method: isolated from a natural source / Formula: H2O
Has protein modificationY

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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: 2.4 Å3/Da / Density % sol: 48.65 %
Crystal growTemperature: 298 K / Method: vapor diffusion / pH: 6
Details: 0.1M MES, 0.1M NA ACETATE, 15-17% PEG 20K, pH 6.0, VAPOR DIFFUSION, temperature 298K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: ALS / Beamline: 5.0.2 / Wavelength: 0.97
DetectorType: ADSC QUANTUM 315r / Detector: CCD / Date: Feb 11, 2011 / Details: MIRROR
RadiationMonochromator: DOUBLE-CRYSTAL, SI(111) LIQUID N2 COOLED / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97 Å / Relative weight: 1
ReflectionResolution: 3.2→100 Å / Num. obs: 34489 / % possible obs: 99.6 % / Observed criterion σ(I): 2 / Redundancy: 6.4 % / Rsym value: 0.05 / Net I/σ(I): 19.5
Reflection shellResolution: 3.2→3.31 Å / Redundancy: 6.4 % / Mean I/σ(I) obs: 3.1 / Rsym value: 0.47 / % possible all: 99.7

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Processing

Software
NameVersionClassification
HKL-2000data collection
PHASERphasing
REFMAC5.6.0117refinement
HKL-2000data reduction
SCALEPACKdata scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: pdb entry 3VD0

3vd0


Resolution: 3.19→44.01 Å / Cor.coef. Fo:Fc: 0.94 / Cor.coef. Fo:Fc free: 0.905 / SU B: 66.5 / SU ML: 0.498 / Cross valid method: THROUGHOUT / ESU R Free: 0.588 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.27028 1735 5 %RANDOM
Rwork0.20751 ---
obs0.21079 32688 99.08 %-
all-34423 --
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso mean: 95.335 Å2
Baniso -1Baniso -2Baniso -3
1--0.52 Å2-0 Å2-3.27 Å2
2--3.34 Å2-0 Å2
3----2.39 Å2
Refinement stepCycle: LAST / Resolution: 3.19→44.01 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms12535 1928 8 136 14607
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0110.01815043
X-RAY DIFFRACTIONr_bond_other_d0.010.0213135
X-RAY DIFFRACTIONr_angle_refined_deg1.6581.83720841
X-RAY DIFFRACTIONr_angle_other_deg2.0673.00230357
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.21651589
X-RAY DIFFRACTIONr_dihedral_angle_2_deg35.74523.231588
X-RAY DIFFRACTIONr_dihedral_angle_3_deg21.64152106
X-RAY DIFFRACTIONr_dihedral_angle_4_deg18.23215112
X-RAY DIFFRACTIONr_chiral_restr0.1020.22186
X-RAY DIFFRACTIONr_gen_planes_refined0.0080.02115746
X-RAY DIFFRACTIONr_gen_planes_other0.0080.023461
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_it3.8747.4796380
X-RAY DIFFRACTIONr_mcbond_other3.8737.4796379
X-RAY DIFFRACTIONr_mcangle_it6.411.2117961
X-RAY DIFFRACTIONr_mcangle_other
X-RAY DIFFRACTIONr_scbond_it4.3697.7558663
X-RAY DIFFRACTIONr_scbond_other
X-RAY DIFFRACTIONr_scangle_it
X-RAY DIFFRACTIONr_scangle_other
X-RAY DIFFRACTIONr_long_range_B_refined
X-RAY DIFFRACTIONr_long_range_B_other
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)
11A89060.28
12B89060.28
21A91540.27
22C91540.27
31A88510.27
32D88510.27
41A89150.26
42I89150.26
51A85160.28
52J85160.28
61A86220.29
62K86220.29
71A87490.28
72L87490.28
81B92130.27
82C92130.27
91B87010.28
92D87010.28
101B86710.27
102I86710.27
111B85500.27
112J85500.27
121B86220.28
122K86220.28
131B88130.27
132L88130.27
141C89720.27
142D89720.27
151C90370.26
152I90370.26
161C87620.27
162J87620.27
171C88500.27
172K88500.27
181C87580.27
182L87580.27
191D86960.27
192I86960.27
201D84090.28
202J84090.28
211D85610.28
212K85610.28
221D85360.28
222L85360.28
231I85610.28
232J85610.28
241I85280.29
242K85280.29
251I86400.28
252L86400.28
261J84260.29
262K84260.29
271J84300.28
272L84300.28
281K85680.29
282L85680.29
291E8660.18
292M8660.18
301E8670.21
302O8670.21
311E8070.22
312F8070.22
321E8380.18
322H8380.18
331E8470.19
332N8470.19
341E8060.22
342P8060.22
351M8550.19
352O8550.19
361M7810.25
362F7810.25
371M8360.18
372H8360.18
381M8160.22
382N8160.22
391M8230.22
392P8230.22
401O7920.25
402F7920.25
411O8260.2
412H8260.2
421O8120.25
422N8120.25
431O8020.25
432P8020.25
441F8330.25
442H8330.25
451F8420.24
452N8420.24
461F8290.26
462P8290.26
471H8700.21
472N8700.21
481H8620.24
482P8620.24
491N8670.24
492P8670.24
LS refinement shellResolution: 3.189→3.272 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.368 130 -
Rwork0.29 2282 -
obs--94.48 %
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)
11.169-0.61760.02980.57010.39061.0182-0.17610.1258-0.0581-0.1767-0.02130.0801-0.35490.19390.19750.3624-0.0278-0.01210.1705-0.01910.08596.3725-17.7981-19.1491
20.22740.14380.4230.5271-0.20861.56760.0630.01740.0425-0.0284-0.0456-0.07090.16380.2563-0.01740.0480.0550.04870.3186-0.11220.187733.753-20.906815.0146
30.1415-0.06120.13020.36920.1091.44540.0941-0.0149-0.06830.08190.05640.04370.14370.1041-0.15040.2231-0.0073-0.01140.1913-0.04620.107712.6912-25.107541.2648
40.89070.26790.95970.9354-0.04721.83390.1373-0.14770.0931-0.0254-0.01410.0137-0.0319-0.2185-0.12310.14290.0860.03160.1924-0.09110.1423-14.5752-18.46977.5985
50.4941-0.03450.640.67620.52731.8792-0.0171-0.0061-0.1479-0.088-0.01030.0621-0.2546-0.00690.02740.1724-0.0490.03260.2042-0.02070.141525.46111.248616.6596
60.8051-0.4327-0.43460.5827-0.02870.74240.2623-0.29330.329-0.37320.017-0.02070.11030.2474-0.27940.2811-0.01560.04640.1839-0.17850.25733.180143.001645.3551
70.2868-0.3714-0.19242.31260.49790.4723-0.088-0.07160.03510.11250.1424-0.08080.1080.0621-0.05440.07770.04740.01360.3198-0.15030.109810.692740.03771.1321
80.4896-0.13960.39430.51180.11041.2769-0.0448-0.08310.0008-0.0910.0607-0.1051-0.062-0.0165-0.01590.0895-0.00130.09140.17770.06180.1932-0.4638.387442.9739
93.56520.48670.34740.16380.14183.78470.4827-0.1099-0.16440.11660.1746-0.08621.1819-0.0342-0.65730.54070.0248-0.11990.2372-0.06180.265920.2882-36.0958-5.5408
102.42330.0571.57950.1624-0.03161.06480.5385-0.2279-0.1945-0.0811-0.22140.16850.5026-0.1051-0.3170.48080.0115-0.15250.0976-0.0750.2313-3.3875-38.772423.5602
111.06590.1083-0.98230.56260.28461.1829-0.0768-0.4051-0.0435-0.18720.0760.0208-0.04930.45670.00080.37950.0081-0.0040.30710.04490.223540.174516.507538.7496
121.48791.7331-0.17713.211-0.17440.02410.2068-0.5646-0.23030.6795-0.227-0.0297-0.01780.08860.02020.19860.05980.06970.41770.12620.140611.441412.218567.8559
130.3565-0.452-0.3950.59150.5895.39390.22110.03760.1681-0.15990.0566-0.26390.722-0.2207-0.27770.3043-0.016-0.01860.1942-0.0980.220421.4091-36.2632-4.4345
140.6651-0.2989-1.07341.7689-0.95335.87780.15230.0727-0.2062-0.5553-0.03790.13321.0637-0.0608-0.11440.44040.0096-0.17980.1117-0.03950.1277-1.6358-39.579823.8236
151.86320.0519-1.05581.2954-0.04942.9611-0.2309-0.11130.1314-0.03670.1903-0.07830.30270.27140.04060.2891-0.0311-0.02760.1888-0.03630.185340.34517.562539.3147
160.22020.2916-0.72951.7784-0.54892.6130.1445-0.03670.00110.497-0.0378-0.0548-0.36190.1942-0.10670.2857-0.00220.03180.2943-0.01870.162611.967613.261568.2311
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A112 - 312
2X-RAY DIFFRACTION1A401
3X-RAY DIFFRACTION1A501 - 516
4X-RAY DIFFRACTION2B114 - 311
5X-RAY DIFFRACTION2B401
6X-RAY DIFFRACTION2B501 - 515
7X-RAY DIFFRACTION3C112 - 312
8X-RAY DIFFRACTION3C401
9X-RAY DIFFRACTION3C501 - 521
10X-RAY DIFFRACTION4D114 - 311
11X-RAY DIFFRACTION4D401
12X-RAY DIFFRACTION4D501 - 518
13X-RAY DIFFRACTION5I115 - 312
14X-RAY DIFFRACTION5I401
15X-RAY DIFFRACTION5I501 - 514
16X-RAY DIFFRACTION6J114 - 312
17X-RAY DIFFRACTION6J401
18X-RAY DIFFRACTION6J501 - 510
19X-RAY DIFFRACTION7K111 - 311
20X-RAY DIFFRACTION7K401
21X-RAY DIFFRACTION7K501 - 518
22X-RAY DIFFRACTION8L111 - 311
23X-RAY DIFFRACTION8L401
24X-RAY DIFFRACTION8L501 - 520
25X-RAY DIFFRACTION9E398 - 409
26X-RAY DIFFRACTION9E501
27X-RAY DIFFRACTION10G501 - 511
28X-RAY DIFFRACTION11M600 - 611
29X-RAY DIFFRACTION12O700 - 711
30X-RAY DIFFRACTION13F410 - 421
31X-RAY DIFFRACTION14H512 - 523
32X-RAY DIFFRACTION14H601
33X-RAY DIFFRACTION15N612 - 623
34X-RAY DIFFRACTION15N701
35X-RAY DIFFRACTION16P712 - 723
36X-RAY DIFFRACTION16P801

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