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- PDB-3zni: Structure of phosphoTyr363-Cbl-b - UbcH5B-Ub - ZAP-70 peptide complex -

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Basic information

Entry
Database: PDB / ID: 3zni
TitleStructure of phosphoTyr363-Cbl-b - UbcH5B-Ub - ZAP-70 peptide complex
Components
  • E3 UBIQUITIN-PROTEIN LIGASE CBL-B
  • POLYUBIQUITIN-C
  • TYROSINE-PROTEIN KINASE ZAP-70
  • UBIQUITIN-CONJUGATING ENZYME E2 D2
KeywordsLIGASE / LIGASES / DEGRADATION
Function / homology
Function and homology information


T cell aggregation / regulation of platelet-derived growth factor receptor-alpha signaling pathway / T cell migration / T cell anergy / positive regulation of T cell anergy / positive regulation of alpha-beta T cell proliferation / CD4-positive, alpha-beta T cell proliferation / negative thymic T cell selection / (E3-independent) E2 ubiquitin-conjugating enzyme / negative regulation of CD4-positive, alpha-beta T cell proliferation ...T cell aggregation / regulation of platelet-derived growth factor receptor-alpha signaling pathway / T cell migration / T cell anergy / positive regulation of T cell anergy / positive regulation of alpha-beta T cell proliferation / CD4-positive, alpha-beta T cell proliferation / negative thymic T cell selection / (E3-independent) E2 ubiquitin-conjugating enzyme / negative regulation of CD4-positive, alpha-beta T cell proliferation / positive thymic T cell selection / beta selection / positive regulation of alpha-beta T cell differentiation / positive regulation of T cell differentiation / T cell receptor complex / negative regulation of T cell receptor signaling pathway / E2 ubiquitin-conjugating enzyme / NLS-bearing protein import into nucleus / B cell activation / Translocation of ZAP-70 to Immunological synapse / ubiquitin conjugating enzyme activity / RHOH GTPase cycle / Generation of second messenger molecules / immunological synapse / T cell differentiation / Nuclear events stimulated by ALK signaling in cancer / protein autoubiquitination / protein K48-linked ubiquitination / positive regulation of calcium-mediated signaling / ubiquitin ligase complex / Maturation of protein E / Maturation of protein E / ER Quality Control Compartment (ERQC) / Myoclonic epilepsy of Lafora / extrinsic component of cytoplasmic side of plasma membrane / FLT3 signaling by CBL mutants / Prevention of phagosomal-lysosomal fusion / IRAK2 mediated activation of TAK1 complex / Alpha-protein kinase 1 signaling pathway / Glycogen synthesis / IRAK1 recruits IKK complex / IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation / Membrane binding and targetting of GAG proteins / Endosomal Sorting Complex Required For Transport (ESCRT) / IRAK2 mediated activation of TAK1 complex upon TLR7/8 or 9 stimulation / PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1 / Negative regulation of FLT3 / Constitutive Signaling by NOTCH1 HD Domain Mutants / Regulation of FZD by ubiquitination / TICAM1,TRAF6-dependent induction of TAK1 complex / NOTCH2 Activation and Transmission of Signal to the Nucleus / TICAM1-dependent activation of IRF3/IRF7 / APC/C:Cdc20 mediated degradation of Cyclin B / p75NTR recruits signalling complexes / Downregulation of ERBB4 signaling / TRAF6 mediated IRF7 activation in TLR7/8 or 9 signaling / APC-Cdc20 mediated degradation of Nek2A / T cell activation / PINK1-PRKN Mediated Mitophagy / TRAF6-mediated induction of TAK1 complex within TLR4 complex / Pexophagy / Regulation of innate immune responses to cytosolic DNA / VLDLR internalisation and degradation / InlA-mediated entry of Listeria monocytogenes into host cells / Downregulation of ERBB2:ERBB3 signaling / NF-kB is activated and signals survival / NRIF signals cell death from the nucleus / phosphotyrosine residue binding / Regulation of PTEN localization / Activated NOTCH1 Transmits Signal to the Nucleus / Regulation of BACH1 activity / Translesion synthesis by REV1 / Synthesis of active ubiquitin: roles of E1 and E2 enzymes / Translesion synthesis by POLK / MAP3K8 (TPL2)-dependent MAPK1/3 activation / TICAM1, RIP1-mediated IKK complex recruitment / Downregulation of TGF-beta receptor signaling / Activation of IRF3, IRF7 mediated by TBK1, IKKε (IKBKE) / Translesion synthesis by POLI / Gap-filling DNA repair synthesis and ligation in GG-NER / Josephin domain DUBs / Regulation of activated PAK-2p34 by proteasome mediated degradation / InlB-mediated entry of Listeria monocytogenes into host cell / IKK complex recruitment mediated by RIP1 / JNK (c-Jun kinases) phosphorylation and activation mediated by activated human TAK1 / TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition) / N-glycan trimming in the ER and Calnexin/Calreticulin cycle / Autodegradation of Cdh1 by Cdh1:APC/C / TNFR1-induced NF-kappa-B signaling pathway / APC/C:Cdc20 mediated degradation of Securin / Asymmetric localization of PCP proteins / positive regulation of protein ubiquitination / SCF-beta-TrCP mediated degradation of Emi1 / TCF dependent signaling in response to WNT / NIK-->noncanonical NF-kB signaling / Regulation of NF-kappa B signaling / Ubiquitin-dependent degradation of Cyclin D / AUF1 (hnRNP D0) binds and destabilizes mRNA / TNFR2 non-canonical NF-kB pathway / activated TAK1 mediates p38 MAPK activation
Similarity search - Function
Prokaryotic RING finger family 4 / E3 ubiquitin-protein ligase CBL-B, RING finger, HC subclass / Adaptor protein Cbl, N-terminal domain / Adaptor protein Cbl, N-terminal helical / Adaptor protein Cbl, EF hand-like / Adaptor protein Cbl, SH2-like domain / Adaptor protein Cbl, PTB domain / Adaptor protein Cbl / CBL proto-oncogene N-terminal domain 1 / CBL proto-oncogene N-terminus, EF hand-like domain ...Prokaryotic RING finger family 4 / E3 ubiquitin-protein ligase CBL-B, RING finger, HC subclass / Adaptor protein Cbl, N-terminal domain / Adaptor protein Cbl, N-terminal helical / Adaptor protein Cbl, EF hand-like / Adaptor protein Cbl, SH2-like domain / Adaptor protein Cbl, PTB domain / Adaptor protein Cbl / CBL proto-oncogene N-terminal domain 1 / CBL proto-oncogene N-terminus, EF hand-like domain / CBL proto-oncogene N-terminus, SH2-like domain / Cbl-type phosphotyrosine-binding (Cbl-PTB) domain profile. / Adaptor protein Cbl, N-terminal domain superfamily / Tyrosine-protein kinase, non-receptor SYK/ZAP-70 / Tyrosine-protein kinase SYK/ZAP-70, inter-SH2 domain superfamily / SYK/ZAP-70, N-terminal SH2 domain / Transcription Elongation Factor S-II; Chain A / Ubiquitin Conjugating Enzyme / Ubiquitin Conjugating Enzyme / Ubiquitin associated domain / Zinc finger, C3HC4 RING-type / Zinc finger, C3HC4 type (RING finger) / Ubiquitin-associated domain / Ubiquitin-associated domain (UBA) profile. / SH2 domain / SHC Adaptor Protein / Ubiquitin-conjugating enzyme, active site / Ubiquitin-conjugating (UBC) active site signature. / Ubiquitin-conjugating enzyme E2, catalytic domain homologues / Ubiquitin-conjugating enzyme E2 / Ubiquitin-conjugating enzyme / Ubiquitin-conjugating (UBC) core domain profile. / Zinc/RING finger domain, C3HC4 (zinc finger) / Herpes Virus-1 / Ubiquitin-conjugating enzyme/RWD-like / EF-hand / Zinc finger, RING-type, conserved site / Zinc finger RING-type signature. / Recoverin; domain 1 / Phosphatidylinositol 3-kinase Catalytic Subunit; Chain A, domain 1 / Ring finger / Zinc finger RING-type profile. / Zinc finger, RING-type / SH2 domain / Ubiquitin domain signature. / Ubiquitin conserved site / Src homology 2 (SH2) domain profile. / Ubiquitin domain / Src homology 2 domains / SH2 domain / SH2 domain superfamily / Ubiquitin-like (UB roll) / Ubiquitin family / EF-hand domain pair / Ubiquitin homologues / Ubiquitin domain profile. / Ubiquitin-like domain / Tyrosine-protein kinase, catalytic domain / Tyrosine kinase, catalytic domain / Tyrosine protein kinases specific active-site signature. / Tyrosine-protein kinase, active site / Protein tyrosine and serine/threonine kinase / Serine-threonine/tyrosine-protein kinase, catalytic domain / Zinc finger, RING/FYVE/PHD-type / Ubiquitin-like domain superfamily / Roll / Protein kinase, ATP binding site / Protein kinases ATP-binding region signature. / Protein kinase domain profile. / Protein kinase domain / Protein kinase-like domain superfamily / Up-down Bundle / 2-Layer Sandwich / Orthogonal Bundle / Mainly Alpha / Alpha Beta
Similarity search - Domain/homology
Polyubiquitin-C / Tyrosine-protein kinase ZAP-70 / Ubiquitin-conjugating enzyme E2 D2 / E3 ubiquitin-protein ligase CBL-B
Similarity search - Component
Biological speciesHOMO SAPIENS (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.21 Å
AuthorsDou, H. / Buetow, L. / Sibbet, G.J. / Cameron, K. / Huang, D.T.
CitationJournal: Nat.Struct.Mol.Biol. / Year: 2013
Title: Essentiality of a Non-Ring Element in Priming Donor Ubiquitin for Catalysis by a Monomeric E3.
Authors: Dou, H. / Buetow, L. / Sibbet, G.J. / Cameron, K. / Huang, D.T.
History
DepositionFeb 14, 2013Deposition site: PDBE / Processing site: PDBE
Revision 1.0Jul 10, 2013Provider: repository / Type: Initial release
Revision 1.1Jul 17, 2013Group: Database references
Revision 1.2Jul 24, 2013Group: Database references / Other / Source and taxonomy
Revision 1.3Aug 21, 2013Group: Database references
Revision 1.4Sep 23, 2015Group: Data collection
Revision 1.5Sep 13, 2017Group: Data collection / Category: diffrn_detector / Item: _diffrn_detector.type
Revision 1.6Jul 31, 2019Group: Advisory / Data collection / Derived calculations
Category: pdbx_struct_conn_angle / pdbx_validate_close_contact ...pdbx_struct_conn_angle / pdbx_validate_close_contact / struct_conn / struct_conn_type
Item: _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_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_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_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_type.id
Revision 1.7Dec 20, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_initial_refinement_model / struct_conn / struct_conn_type / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf / _struct_conn.conn_type_id / _struct_conn.id / _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_conn_type.id / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: E3 UBIQUITIN-PROTEIN LIGASE CBL-B
B: TYROSINE-PROTEIN KINASE ZAP-70
C: UBIQUITIN-CONJUGATING ENZYME E2 D2
D: POLYUBIQUITIN-C
E: E3 UBIQUITIN-PROTEIN LIGASE CBL-B
F: TYROSINE-PROTEIN KINASE ZAP-70
G: UBIQUITIN-CONJUGATING ENZYME E2 D2
H: POLYUBIQUITIN-C
I: E3 UBIQUITIN-PROTEIN LIGASE CBL-B
J: TYROSINE-PROTEIN KINASE ZAP-70
K: UBIQUITIN-CONJUGATING ENZYME E2 D2
L: POLYUBIQUITIN-C
M: E3 UBIQUITIN-PROTEIN LIGASE CBL-B
N: TYROSINE-PROTEIN KINASE ZAP-70
O: UBIQUITIN-CONJUGATING ENZYME E2 D2
P: POLYUBIQUITIN-C
hetero molecules


Theoretical massNumber of molelcules
Total (without water)291,87132
Polymers290,94016
Non-polymers93216
Water13,691760
1
A: E3 UBIQUITIN-PROTEIN LIGASE CBL-B
B: TYROSINE-PROTEIN KINASE ZAP-70
C: UBIQUITIN-CONJUGATING ENZYME E2 D2
D: POLYUBIQUITIN-C
hetero molecules


Theoretical massNumber of molelcules
Total (without water)72,9688
Polymers72,7354
Non-polymers2334
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5610 Å2
ΔGint-24.8 kcal/mol
Surface area34780 Å2
MethodPQS
2
E: E3 UBIQUITIN-PROTEIN LIGASE CBL-B
F: TYROSINE-PROTEIN KINASE ZAP-70
G: UBIQUITIN-CONJUGATING ENZYME E2 D2
H: POLYUBIQUITIN-C
hetero molecules


Theoretical massNumber of molelcules
Total (without water)72,9688
Polymers72,7354
Non-polymers2334
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5760 Å2
ΔGint-28.4 kcal/mol
Surface area34500 Å2
MethodPQS
3
I: E3 UBIQUITIN-PROTEIN LIGASE CBL-B
J: TYROSINE-PROTEIN KINASE ZAP-70
K: UBIQUITIN-CONJUGATING ENZYME E2 D2
L: POLYUBIQUITIN-C
hetero molecules


Theoretical massNumber of molelcules
Total (without water)72,9688
Polymers72,7354
Non-polymers2334
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5650 Å2
ΔGint-29.7 kcal/mol
Surface area34160 Å2
MethodPQS
4
M: E3 UBIQUITIN-PROTEIN LIGASE CBL-B
N: TYROSINE-PROTEIN KINASE ZAP-70
O: UBIQUITIN-CONJUGATING ENZYME E2 D2
P: POLYUBIQUITIN-C
hetero molecules


Theoretical massNumber of molelcules
Total (without water)72,9688
Polymers72,7354
Non-polymers2334
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5620 Å2
ΔGint-23.2 kcal/mol
Surface area34930 Å2
MethodPQS
Unit cell
Length a, b, c (Å)94.970, 131.800, 122.000
Angle α, β, γ (deg.)90.00, 91.92, 90.00
Int Tables number4
Space group name H-MP1211

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Components

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Protein , 3 types, 12 molecules AEIMCGKODHLP

#1: Protein
E3 UBIQUITIN-PROTEIN LIGASE CBL-B / CASITAS B-LINEAGE LYMPHOMA PROTO-ONCOGENE B / RING FINGER PROTEIN 56 / SH3-BINDING PROTEIN CBL-B / ...CASITAS B-LINEAGE LYMPHOMA PROTO-ONCOGENE B / RING FINGER PROTEIN 56 / SH3-BINDING PROTEIN CBL-B / SIGNAL TRANSDUCTION PROTEIN CBL-B


Mass: 45748.281 Da / Num. of mol.: 4 / Fragment: RESIDUES 36-427 / Mutation: YES
Source method: isolated from a genetically manipulated source
Details: Y363 IS PHOSPHORYLATED. GS AT THE N-TERMINUS OF PROTEIN RESULTED FROM CLONING.
Source: (gene. exp.) HOMO SAPIENS (human) / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q13191, ubiquitin-protein ligase
#3: Protein
UBIQUITIN-CONJUGATING ENZYME E2 D2 / UBIQUITIN CARRIER PROTEIN D2 / UBIQUITIN-CONJUGATING ENZYME E2(17)KB 2 / UBIQUITIN-CONJUGATING ...UBIQUITIN CARRIER PROTEIN D2 / UBIQUITIN-CONJUGATING ENZYME E2(17)KB 2 / UBIQUITIN-CONJUGATING ENZYME E2-17 KDA 2 / UBIQUITIN-PROTEIN LIGASE D2 / UBCH5B / P53-REGULATED UBIQUITIN-CONJUGATING ENZYME 1


Mass: 16720.186 Da / Num. of mol.: 4 / Fragment: RESIDUES 2-147 / Mutation: YES
Source method: isolated from a genetically manipulated source
Details: K85 SIDECHAIN IN CHIANS C, G, K AND O FORMS AN ISOPEPTIDE LINKAGE WITH THE CARBONYL CARBON OF G76 IN CHAINS D, H, L AND P, RESPECTIVELY.
Source: (gene. exp.) HOMO SAPIENS (human) / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: P62837, ubiquitin-protein ligase
#4: Protein
POLYUBIQUITIN-C / UBIQUITIN


Mass: 8922.141 Da / Num. of mol.: 4 / Fragment: RESIDUES 77-152
Source method: isolated from a genetically manipulated source
Details: CARBONYL CARBON OF G76 IN CHIANS D, H, L AND P FORMS AN ISOPEPTIDE LINKAGE WITH THE SIDECHAIN OF K85 IN CHAINS C, G, K AND O, RESPECTIVELY. GSGGS LINKER AT THE N- TERMINUS OF PROTEIN RESULTED FROM CLONING
Source: (gene. exp.) HOMO SAPIENS (human) / Production host: ESCHERICHIA COLI (E. coli) / References: UniProt: P0CG48

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Protein/peptide , 1 types, 4 molecules BFJN

#2: Protein/peptide
TYROSINE-PROTEIN KINASE ZAP-70 / 70 KDA ZETA-CHAIN ASSOCIATED PROTEIN / SYK-RELATED TYROSINE KINASE


Mass: 1344.275 Da / Num. of mol.: 4 / Fragment: RESIDUES 286-297 / Source method: obtained synthetically
Details: Y292 IS PHOSPHORYLATED. IN THE STRUCTURE Y292 IS NUMBERED AS 7.
Source: (synth.) HOMO SAPIENS (human)
References: UniProt: P43403, non-specific protein-tyrosine kinase

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Non-polymers , 4 types, 776 molecules

#5: Chemical
ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Zn
#6: Chemical
ChemComp-CA / CALCIUM ION


Mass: 40.078 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Ca
#7: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / Ethylene glycol


Mass: 62.068 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C2H6O2
#8: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 760 / Source method: isolated from a natural source / Formula: H2O

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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: 2.63 Å3/Da / Density % sol: 54 % / Description: NONE
Crystal growDetails: 0.1 M BICINE, PH 9.0, 8-11% (W/V) PEG 3350 AND 0.1 M SODIUM FORMATE

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Data collection

Diffraction
IDMean temperature (K)Crystal-ID
11001
21001
Diffraction source
SourceSiteBeamlineIDWavelength
SYNCHROTRONDiamond I0410.9686
SYNCHROTRONDiamond I2420.9686
Detector
TypeIDDetectorDate
DECTRIS PILATUS 6M1PIXELOct 15, 2012
DECTRIS PILATUS3 6M2PIXEL
Radiation
IDProtocolMonochromatic (M) / Laue (L)Scattering typeWavelength-ID
1SINGLE WAVELENGTHMx-ray1
2SINGLE WAVELENGTHMx-ray1
Radiation wavelengthWavelength: 0.9686 Å / Relative weight: 1
ReflectionResolution: 2.21→30.5 Å / Num. obs: 149230 / % possible obs: 99.6 % / Observed criterion σ(I): 2 / Redundancy: 3.4 % / Biso Wilson estimate: 41.76 Å2 / Rmerge(I) obs: 0.06 / Net I/σ(I): 14.2
Reflection shellResolution: 2.21→2.27 Å / Redundancy: 3.5 % / Rmerge(I) obs: 0.69 / Mean I/σ(I) obs: 2.1 / % possible all: 99.9

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Processing

Software
NameVersionClassification
PHENIX(PHENIX.REFINE)refinement
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRIES 3PFV, 2LDR, 4A49 AND 4AUQ

3pfv

2ldr

4a49

4auq


Resolution: 2.21→30.54 Å / SU ML: 0.26 / σ(F): 1.34 / Phase error: 23.79 / Stereochemistry target values: ML
Details: FINAL MODEL CONTAINS FOLLOWING RESIDUES. CHAINS A, E, M RESIDUES 38 TO 427 AND CHAIN I RESIDUES 41 TO 426. CHAINS B AND N RESIDUES 4 TO 12 AND CHAINS F AND J RESIDUES 5 TO 12. CHAINS C, G, K ...Details: FINAL MODEL CONTAINS FOLLOWING RESIDUES. CHAINS A, E, M RESIDUES 38 TO 427 AND CHAIN I RESIDUES 41 TO 426. CHAINS B AND N RESIDUES 4 TO 12 AND CHAINS F AND J RESIDUES 5 TO 12. CHAINS C, G, K AND O RESIDUES 2 TO 147. CHAINS D, H, L AND P RESIDUES 1 TO 76. ATOMS FROM RESIDUES WITH DISORDER SIDECHAIN ELECTRON DENSITY WERE OMITTED.
RfactorNum. reflection% reflection
Rfree0.2114 7484 5 %
Rwork0.1748 --
obs0.1767 149230 99.58 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 48 Å2
Refinement stepCycle: LAST / Resolution: 2.21→30.54 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms19701 0 28 760 20489
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00420275
X-RAY DIFFRACTIONf_angle_d0.81127548
X-RAY DIFFRACTIONf_dihedral_angle_d13.3517530
X-RAY DIFFRACTIONf_chiral_restr0.0573010
X-RAY DIFFRACTIONf_plane_restr0.0043558
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.21-2.23510.33622530.27964698X-RAY DIFFRACTION100
2.2351-2.26140.27122410.26074761X-RAY DIFFRACTION100
2.2614-2.2890.30732540.25364693X-RAY DIFFRACTION100
2.289-2.31790.28012090.2544777X-RAY DIFFRACTION100
2.3179-2.34840.3162750.23724679X-RAY DIFFRACTION100
2.3484-2.38060.29512470.23624760X-RAY DIFFRACTION100
2.3806-2.41460.27622430.22364725X-RAY DIFFRACTION100
2.4146-2.45060.26162390.21784716X-RAY DIFFRACTION100
2.4506-2.48890.26092620.2174745X-RAY DIFFRACTION100
2.4889-2.52970.27522520.21464686X-RAY DIFFRACTION100
2.5297-2.57330.24262340.21074772X-RAY DIFFRACTION100
2.5733-2.620.27172600.21184715X-RAY DIFFRACTION100
2.62-2.67040.26572560.21614683X-RAY DIFFRACTION100
2.6704-2.72490.25062720.2114714X-RAY DIFFRACTION100
2.7249-2.78410.24252290.20634755X-RAY DIFFRACTION100
2.7841-2.84880.24882540.20664741X-RAY DIFFRACTION100
2.8488-2.920.24752340.20014733X-RAY DIFFRACTION100
2.92-2.99890.23772800.20184687X-RAY DIFFRACTION100
2.9989-3.0870.25292640.20334702X-RAY DIFFRACTION100
3.087-3.18660.23262410.19564740X-RAY DIFFRACTION100
3.1866-3.30030.24162540.19054746X-RAY DIFFRACTION100
3.3003-3.43230.21772470.17614681X-RAY DIFFRACTION100
3.4323-3.58830.20842440.17744761X-RAY DIFFRACTION99
3.5883-3.77720.21442550.16724727X-RAY DIFFRACTION100
3.7772-4.01330.1842410.14784735X-RAY DIFFRACTION100
4.0133-4.32240.15872310.13194755X-RAY DIFFRACTION99
4.3224-4.75590.14982590.12834741X-RAY DIFFRACTION99
4.7559-5.44070.17262570.13634688X-RAY DIFFRACTION99
5.4407-6.8420.19012510.16324750X-RAY DIFFRACTION99
6.842-30.54280.15842460.14254680X-RAY DIFFRACTION96
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)
13.2493-1.2794-2.87954.64430.94253.8485-0.0279-1.49171.00760.19580.04310.01310.05440.1433-0.10030.4249-0.103-0.15260.545-0.05790.461915.813-34.856238.6014
27.006-2.8682-0.75972.0218-0.17820.50280.049-0.31590.06980.0984-0.0338-0.0774-0.02580.1315-0.06610.3245-0.0625-0.12960.3248-0.0410.390920.9225-33.174428.1635
35.8565-1.359-0.43733.23160.8242.484-0.0645-0.7559-0.57370.3905-0.04460.01370.1274-0.05250.08110.4125-0.1149-0.10580.35230.04720.327610.195-37.78435.4878
43.39840.25031.63991.3943-0.64182.69470.1776-0.1235-0.36980.011-0.1427-0.3830.09350.16140.01460.275-0.0326-0.09420.1952-0.00020.410811.5656-37.994123.2058
54.8794-0.10811.26291.70061.51944.0216-0.0699-0.12750.02050.0786-0.05720.65690.3048-0.62480.1020.2469-0.1192-0.00070.2989-0.09370.3389-8.0328-42.252718.8887
62.79960.9565-0.07252.18440.84852.61060.04670.1721-0.65720.0061-0.0376-0.15660.3251-0.0633-0.01550.3233-0.0659-0.06260.2294-0.07180.48343.2828-48.154114.0789
73.88310.09250.09192.54980.86471.6789-0.17520.8902-0.7772-0.34440.4509-0.79210.160.4478-0.16770.3693-0.03540.04410.5577-0.32620.779618.8976-47.75183.4141
82.26322.25841.58532.5440.70313.5958-0.99480.11171.12880.44380.1021.2358-0.753-0.18040.22210.8328-0.0624-0.25240.8872-0.23951.1434-1.2443-45.4072-4.7456
92.64610.7742-0.20845.3472-1.11743.5596-0.22050.5328-0.0816-0.99860.3140.55220.3387-0.4869-0.06050.4491-0.0945-0.15380.350.01010.3506-0.6748-22.7123-3.4687
108.64971.9703-5.73974.0169-4.0555.887-0.15390.40620.4042-0.38160.5292-1.1448-0.2140.9339-0.30080.5871-0.10760.07540.6453-0.07680.619921.767-37.62013.6772
119.5695-4.8747-1.50889.10611.85257.84530.10491.1013-0.3809-0.873-0.17710.8154-0.1342-0.26880.12890.6136-0.1064-0.14590.47570.06940.32123.7703-8.0519-11.8382
127.2395-3.31530.69869.40637.18537.1894-0.09390.388-0.8305-0.6108-0.77981.0657-0.3214-1.02320.81320.46030.026-0.15550.31790.01330.39525.30641.6538-7.689
137.05512.92730.89292.35212.89535.9835-0.37930.8068-0.0087-0.68890.02360.31180.1708-0.02680.29650.47930.0042-0.02030.26470.05240.249911.93710.2483-8.1107
142.56261.54820.33796.5730.49872.55150.0535-0.0440.103-0.2723-0.03340.155-0.2605-0.0037-0.02150.16680.0137-0.03380.17370.03280.129713.42721.10341.0908
154.4224.92251.69087.7871.65833.15780.1259-0.0314-0.21810.2216-0.0471-0.10580.08870.173-0.13390.16850.02930.02220.2046-0.00690.196215.484-5.65026.0342
164.73793.4632-0.17234.71531.67531.51280.2518-0.5130.04390.5927-0.21820.0086-0.18480.0162-0.0720.26750.00340.02350.2450.03580.204211.6017-1.34539.9804
174.90073.62920.07293.0308-0.02173.59820.6437-0.8365-0.32271.4043-1.2118-0.4417-1.51230.3870.32840.6292-0.1587-0.0480.58320.02670.332119.88616.441521.4062
183.51580.1569-0.92898.0792-1.78681.92170.1784-0.48690.75450.5686-0.29060.0786-0.83360.16570.0080.4706-0.06860.03820.3612-0.13630.384514.915914.962712.9862
196.2506-5.7305-5.14545.42764.52785.0805-0.10250.76670.508-0.34370.43681.28060.1267-0.83390.01120.16470.0665-0.01040.40920.14350.8006-9.9737-6.96824.4969
204.2348-0.96440.11716.4024.58024.0056-0.5726-0.06810.54730.5442-0.25342.25210.2862-1.10190.7960.5148-0.0990.07250.48860.1141.0141-14.0842-6.205812.1008
216.8377-0.61220.81367.3964.58916.45820.4348-0.286-0.45340.8603-0.19111.35730.6026-0.9472-0.38360.4102-0.01770.11960.37180.11950.6438-8.1867-12.689713.0507
229.49081.86420.34458.60992.12687.93880.3878-0.5552-0.25930.9084-0.1379-0.40230.58550.0687-0.13240.2886-0.06070.04040.28570.0360.27840.1126-11.69211.7394
236.39261.9042-5.36988.7583-4.49159.5830.818-0.8060.45951.1728-0.54840.8959-0.27930.9935-0.32520.4963-0.03740.17870.3650.0040.5742-2.4278-0.524715.7605
242.84141.017-1.57949.27740.4332.25480.62210.2881.97230.67350.07341.50580.2974-1.0232-0.59970.64710.17840.30210.38550.08431.0732-10.64032.841812.7542
254.3834-4.56363.39165.511-2.23795.4031-0.11620.03081.0111-0.17760.177-0.08790.1124-0.6656-0.05190.2783-0.0076-0.00030.32140.10630.4662-1.8836-5.766.0399
264.68043.2328-5.60093.2878-3.4077.04671.2642-3.1307-1.01790.9257-1.10620.22570.6788-0.43540.06660.491-0.0716-0.14550.4050.14530.439910.9974-8.179613.4946
275.4203-0.3694-2.30523.09220.16352.7701-0.15670.5074-0.4486-0.23530.0725-0.30590.10460.03810.150.4207-0.0482-0.09490.3269-0.08010.347633.6603-20.039758.3022
287.01950.7782-2.72391.1877-0.55421.270.05420.5411-0.24020.0735-0.0849-0.06610.1262-0.21960.07860.3448-0.0378-0.07030.3007-0.02860.188628.5907-9.385861.6009
296.09982.0757-2.08432.6354-0.81522.5880.18790.086-0.57840.1435-0.0017-0.38880.11240.2178-0.08270.43320.0839-0.15190.247-0.08470.354338.8627-17.782363.747
304.91733.4876-1.61313.2263-0.75812.53320.26570.1898-0.17320.3138-0.1117-0.0698-0.2180.0713-0.15650.35670.0054-0.09490.20750.02510.202538.3687-6.051667.3451
314.77330.2664-0.24061.44821.22324.5819-0.12950.1799-0.22640.44120.0664-0.7988-0.06871.1008-0.09120.4526-0.0484-0.19870.47290.02020.409757.8395-3.163372.5876
323.1161-0.16660.74661.0341.04223.39840.213-0.3609-0.17260.3942-0.1211-0.27640.02260.4259-0.08780.4681-0.1272-0.12990.30660.04580.261246.5329-1.04280.165
333.8081-0.3362-0.32932.26560.09034.25460.1304-0.35720.51140.36590.00790.1213-0.65350.0596-0.02580.5913-0.10530.03980.285-0.04120.25630.50748.784184.1325
340.29610.19830.32265.3424-2.511.7377-0.4319-0.85290.9865-0.3998-0.92370.4833-0.80761.45241.20451.0765-0.4355-0.22140.90510.08430.84150.567617.295583.9292
352.11780.3029-0.06255.362-1.90284.67420.0017-0.15230.22960.4336-0.3442-0.4283-0.65960.43020.2160.5219-0.1369-0.08180.35090.05380.273549.88924.278462.1157
363.3353-3.4703-3.50824.13014.83837.21260.02520.5950.88-0.52810.9434-0.3713-0.78790.2129-0.74420.6880.01860.0420.39480.02010.340628.015912.462675.1681
372.97272.3029-2.93755.743-1.93673.60880.0639-0.58960.5955-0.0116-0.07670.2872-0.87531.21710.04880.667-0.1242-0.08320.39150.0170.403445.382136.729151.1166
386.0337-5.9951-3.59846.70715.64098.5302-0.2568-0.18640.5249-0.96690.5457-0.2873-1.31491.2661-0.18010.9-0.3042-0.22890.43990.1440.643644.297236.176240.2603
398.8023-2.78690.03857.60563.86854.1139-0.39490.15610.67650.1774-0.0271-0.0158-1.15730.29330.30770.5842-0.0585-0.06540.34990.07710.285937.418335.992942.0593
403.8019-0.42061.48332.6133-1.22665.49590.07540.5086-0.0356-0.0915-0.0398-0.0255-0.50510.24290.00630.3173-0.0355-0.05420.2614-0.00840.236435.942227.636538.2778
414.47340.46492.70142.3722-0.55144.1490.32920.0794-0.18710.0355-0.22880.13560.3415-0.0666-0.1630.3581-0.0024-0.04410.2692-0.06360.303433.886820.738642.9434
426.7921-0.32072.64932.17420.71476.2520.43160.7597-0.7127-0.1421-0.26760.08010.81690.1168-0.13140.42440.0494-0.04760.3301-0.03220.241737.74118.43537.6615
430.32781.28991.50026.87054.77587.59020.82310.5426-1.4931-1.3359-0.14511.45120.566-0.3561.18910.85610.0401-0.41520.5893-0.20790.776529.416210.218226.5686
443.1945-0.2631-1.19334.13722.89472.61050.54781.96240.0422-1.2124-0.39620.14610.5440.7431-0.03480.7430.2267-0.15650.9697-0.17990.248134.690720.964721.2767
454.2817-6.3144-4.81279.3166.71035.56040.52940.49921.1429-0.30790.1229-1.192-0.3250.7307-0.56520.44950.0018-0.03670.71780.01940.451959.036122.095444.4828
464.6145-4.0121-3.30387.81254.84534.30420.18330.9157-0.1227-0.6662-0.3649-0.87110.07121.73490.43710.51510.1733-0.0490.9697-0.01410.646763.201815.17241.364
472.3244-2.17830.42197.8314-2.53937.9861-0.2278-0.0095-0.4410.5873-0.5053-0.44550.2751.50510.46590.47580.147-0.08140.67830.02990.455557.783712.286847.5888
484.9267-3.98962.9975.7413-4.16063.08980.12770.1806-0.60.63470.14490.16250.29330.4181-0.12430.4886-0.069-0.05020.3715-0.07780.276649.307213.427746.7964
495.1104-4.91620.83764.8479-0.01527.98740.35131.3333-1.5049-0.2977-0.35880.63060.90011.02840.07570.57670.1415-0.00140.6537-0.14170.554351.720113.061535.0518
502.2146-1.4082-2.9958.36741.05544.66490.11511.3165-0.24-0.7571-0.936-0.18860.11340.95430.43380.96210.07210.1261.1508-0.0010.533259.78517.326132.5529
515.6162-1.80310.74445.50480.15563.25930.24890.90280.20610.02670.1175-0.632-0.42510.3035-0.29290.2725-0.0188-0.01250.4839-0.02260.309951.25120.698942.9808
523.8045-1.83142.26447.37920.73942.05430.54570.5634-2.069-0.1211-0.19240.18660.88450.3868-0.37460.68690.1223-0.09040.5281-0.08750.465238.384212.773642.9669
532.33650.2891.80587.62780.75115.93970.388-0.94770.52860.6961-0.0542-0.37070.15520.2121-0.29280.4018-0.0320.06710.4034-0.08580.290132.697316.43182.9706
542.413-0.2803-0.42231.91040.28330.19390.0546-0.717-0.07180.09120.1626-0.03020.07660.0768-0.08710.2568-0.0020.03050.4379-0.00470.154630.36926.04571.04
555.6956-0.24771.68052.21310.30371.09010.0872-0.28350.5508-0.04310.1347-0.3542-0.10120.3679-0.15980.4018-0.05230.14130.4494-0.11860.369939.651715.169-0.5334
563.5869-2.8815-0.63864.1637-0.031.8690.1592-0.28050.0816-0.0596-0.032-0.08140.08850.4628-0.11430.2458-0.04280.05740.34820.0070.196240.58223.5814-4.1811
573.8683-0.557-0.97693.98290.91244.13160.1208-0.46690.7175-0.0731-0.1194-0.9987-0.03831.5714-0.03970.26870.04190.07040.68820.03760.50860.90162.3696-7.5028
583.715-0.4903-0.07452.1706-0.02691.81980.29990.27060.2306-0.6682-0.2506-0.2980.19430.6628-0.09450.4180.1040.09310.49120.08920.255850.4286-0.3514-15.9295
593.7208-0.29890.79353.4175-0.6623.91980.6380.1866-0.5534-0.8878-0.36360.44970.87060.3162-0.18790.81070.2231-0.18750.3663-0.01010.297935.6935-11.3612-21.4298
601.02841.5905-0.50972.2761-0.87740.2353-0.94460.16690.25870.1798-0.8711-1.03890.24921.4241.70391.22990.25110.15661.3614-0.02120.614456.5595-19.5899-18.7781
613.30940.422-1.12414.6754-1.28194.44670.05020.7285-0.2833-0.6222-0.398-0.64150.4750.25360.24440.50160.16410.09640.55550.03670.311854.1233-25.9232.2989
622.7842.5443-0.57957.7293-0.54620.14370.3726-0.4427-0.1943-0.22610.11380.29031.32550.4213-0.16590.9125-0.0227-0.22730.44980.10670.413132.6861-15.5572-12.947
634.0304-3.4227-1.25657.9172-2.90713.5829-0.4233-0.0496-0.8803-1.0551-0.4242-0.77231.231.06560.33570.62450.24540.10430.55810.05620.653849.5876-38.749313.1952
646.93491.14490.47142.47581.62.3936-0.38940.11220.040.27120.3205-1.02670.40531.57750.280.68510.075-0.0660.72140.11240.608847.1503-38.226923.5169
655.7029-1.9283-3.68919.2603-2.90176.73290.09370.1015-0.5832-0.5568-0.23580.08070.98580.04580.15790.29510.0922-0.0760.2767-0.0180.43340.509-38.673421.2148
664.5810.5899-1.30012.9404-1.67251.97670.2848-0.3666-0.19760.0559-0.19290.04470.2256-0.0227-0.06440.2051-0.0127-0.03540.2944-0.00450.260138.4426-30.274424.9866
675.91690.0199-4.98153.0404-1.09816.35260.49420.09260.0816-0.0063-0.28310.396-0.3698-0.2903-0.25210.269-0.0023-0.03860.3199-0.06060.251735.9452-23.620219.7608
687.6697-1.8574-4.0976.14133.16184.91740.4598-0.48770.64730.0594-0.28410.0319-0.40390.146-0.19530.29-0.0592-0.03040.40690.01490.312139.3571-21.087825.4365
690.8188-0.3685-2.55853.4545-1.26149.52710.4319-0.19251.07331.7117-0.07171.5101-1.4289-0.42940.05020.6533-0.07860.31760.4492-0.16910.746829.7474-13.405335.7302
702.8307-1.40340.79468.52891.23642.02160.1425-1.3148-0.09251.40370.02091.1732-0.37710.6266-0.02210.638-0.30790.11650.8619-0.09990.274835.0147-23.923641.5821
713.12850.72063.77753.50651.99615.17740.3128-0.5842-0.66830.1045-0.3438-1.4890.5061.7416-0.93870.1836-0.0119-0.05741.02180.10870.45761.4079-23.033120.3141
720.19280.2798-0.20321.9286-2.0222.4934-0.3877-0.16470.00531.08250.05670.0091-1.01041.6830.37560.6226-0.3072-0.00571.21160.01950.550464.2927-15.792823.7889
737.24520.47381.61864.6244-0.41961.52010.54360.32041.0801-0.075-0.5238-1.0311-1.26351.6506-0.24290.6155-0.32910.10410.94270.120.516259.4208-13.220817.1785
748.26344.7961-5.50239.665-3.60164.26650.55060.00130.0459-0.0765-0.6486-0.1294-1.48870.74240.17710.4657-0.0241-0.02370.5613-0.05640.291551.2156-15.259717.1949
754.4764.04661.29734.06710.74327.31930.5312-1.02310.99230.9838-0.75410.2855-0.98270.40190.20640.5405-0.2042-0.00020.6114-0.070.398252.6722-14.999129.0672
767.31722.41851.61918.35922.52672.57920.9266-2.5969-0.57291.1533-0.9569-1.3552-0.4171.8762-0.15420.7037-0.3242-0.11341.2960.24860.623360.9184-18.317732.3031
776.11252.3458-0.66116.0971.27616.4193-0.0135-0.307-0.6285-0.01520.064-0.1907-0.38640.2671-0.02250.2537-0.04950.01620.48780.00510.23253.4222-22.29321.2514
782.01180.8695-3.2287.29331.62493.2146-0.103-1.21142.4417-0.20510.5706-0.2626-1.8199-0.0266-0.33210.5422-0.06430.07780.5087-0.06690.392940.2064-15.296920.3671
795.9084.85744.96125.96613.16167.1888-0.21891.2755-1.0347-0.19610.4885-0.2025-0.08030.5226-0.12390.45530.1385-0.01470.409-0.03770.320114.61630.735122.7492
803.59691.13350.68640.2429-0.19221.7105-0.03840.2819-0.29120.0532-0.08920.134-0.05180.13430.20260.38090.10420.01480.2445-0.06280.399518.860329.320833.6255
817.00462.14651.3891.38320.61581.7936-0.32210.87210.3947-0.16790.24230.2204-0.1697-0.02680.08950.54360.1477-0.03790.4068-0.00750.33879.168333.89725.4943
824.49211.5151-1.44510.7873-1.0031.93870.07150.0776-0.03090.3327-0.05350.13750.01630.0660.01030.40820.09180.02170.2017-0.03820.36588.70533.347137.8924
831.999-0.2766-0.26661.88920.89363.2299-0.13650.1781-0.06740.2139-0.04470.8767-0.2663-0.62820.09730.37110.13660.0330.2562-0.0420.6046-11.16136.749640.767
842.3307-0.2793-0.52872.06870.70751.76210.0689-0.15070.21010.0973-0.02210.2636-0.08340.0608-0.05780.50590.07480.04280.2323-0.03970.4644-0.60443.412846.274
854.44560.1473-0.72926.68262.82734.8149-0.1201-0.6970.18030.49070.1115-0.1002-0.13680.28860.03680.48390.0649-0.02590.3876-0.04510.402414.399344.340558.0784
865.2343-2.8325-3.15792.44041.29822.6925-0.2754-0.4738-0.33190.78530.45071.0012-0.2223-0.1443-0.36190.87260.15930.13080.76450.10630.84-6.745439.212265.098
871.2853-0.55510.725.4228-2.01892.7229-0.0615-0.41290.16250.81490.39020.8417-0.3978-0.5455-0.32260.57730.13970.17330.37480.00830.5338-4.494817.331663.7624
888.2872-1.30583.53347.8458-5.454.713-0.1833-0.6527-0.85550.7754-0.2213-0.26861.00030.21130.63070.64270.0874-0.03650.52180.06090.466117.64734.145258.2311
896.8391.2668-0.63317.2008-1.28342.3941-0.3485-0.61490.49290.69870.45061.10630.2338-0.4042-0.11530.59240.03220.10040.39770.03830.2769-0.00572.395371.7847
902.5196-0.5403-0.32278.26822.13666.4792-0.39010.30650.7272-0.1218-0.69661.4549-0.291-0.34670.81260.5082-0.0378-0.07550.2905-0.04710.40472.2348-7.036367.9388
916.8158-1.94130.90455.667-1.22187.4205-0.3431-0.41940.10531.0856-0.12330.60140.2169-0.11790.33060.4317-0.09830.0570.26160.06450.23399.0351-4.988869.2018
922.0293-1.40180.51562.8981-0.33632.55480.1825-0.00140.00650.2289-0.028-0.19470.1426-0.0531-0.14410.2689-0.08010.02380.2012-0.00360.199511.3681-5.526660.1773
933.5499-3.3482-1.09464.1030.39662.23310.26020.220.2632-0.3362-0.2068-0.1019-0.13950.1171-0.12070.2947-0.05410.00690.19630.00420.196313.6211.199155.4643
943.6585-1.72350.49843.16180.19031.04790.28310.69720.1499-0.5835-0.13790.0735-0.01790.0968-0.18260.34330.0159-0.00970.23290.03380.187110.2357-3.096351.148
957.2944-3.17061.67432.4788-2.12927.53841.28691.0571-0.1748-1.3515-1.1296-0.58521.63470.730.25420.6370.24090.10790.63370.05320.274819.8473-10.173640.4393
962.2394-0.09820.51613.89460.60752.38440.31350.3503-0.6268-1.0255-0.21230.27771.55840.1935-0.10560.66580.1082-0.12950.3147-0.1380.361514.5436-19.414248.0308
976.43176.35337.21077.07026.60339.3103-0.2213-0.90310.08590.16230.06911.5679-0.1856-1.64690.36390.219-0.062-0.02610.53150.12370.7201-11.83120.778754.6573
987.4063-1.7481-1.35146.66212.94082.59030.36870.5522-0.3685-1.1184-0.18741.510.1768-1.7386-0.12810.52590.0255-0.20790.61340.11750.6991-15.20660.338846.2851
993.6186-1.31592.17226.67053.73526.9640.09310.17660.5734-1.0621-0.25972.1143-0.60330.03040.18780.52670.0182-0.12960.34720.08740.828-9.87137.175946.3492
1004.1423-4.73961.46376.3541.04998.20340.19920.22270.516-0.63660.0287-0.5111-0.4892-0.4562-0.15380.35140.03010.01220.23770.02910.3787-1.6176.669848.4303
1014.3415-3.82225.49375.6554-2.61249.84150.55720.7633-0.2715-0.99220.05370.59190.66540.1089-0.52930.59690.0074-0.06620.40250.01980.4763-2.9409-4.458643.7919
1027.97460.9439-3.80084.20120.98743.87560.5451.2498-1.0948-0.45590.1550.4168-0.2839-0.6532-0.32970.6215-0.0112-0.23150.4708-0.03010.7974-11.1085-8.487645.7387
1035.52944.83-1.17678.464-1.29717.32180.3613-0.04560.14950.11590.12910.8177-0.0716-0.6673-0.47540.35390.0169-0.05550.29840.07090.4127-3.75360.30853.6872
1044.9028-4.002-2.08493.88022.19362.0850.40812.95110.9383-1.5553-0.1611-0.40450.1198-0.2578-0.1740.48340.04680.00810.52350.04250.33759.62543.830147.7081
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1CHAIN A AND (RESID 38 THROUGH 61 )
2X-RAY DIFFRACTION2CHAIN A AND (RESID 62 THROUGH 91 )
3X-RAY DIFFRACTION3CHAIN A AND (RESID 92 THROUGH 133 )
4X-RAY DIFFRACTION4CHAIN A AND (RESID 134 THROUGH 175 )
5X-RAY DIFFRACTION5CHAIN A AND (RESID 176 THROUGH 204 )
6X-RAY DIFFRACTION6CHAIN A AND (RESID 205 THROUGH 265 )
7X-RAY DIFFRACTION7CHAIN A AND (RESID 266 THROUGH 339 )
8X-RAY DIFFRACTION8CHAIN A AND (RESID 340 THROUGH 352 )
9X-RAY DIFFRACTION9CHAIN A AND (RESID 353 THROUGH 427 )
10X-RAY DIFFRACTION10CHAIN B AND (RESID 4 THROUGH 12 )
11X-RAY DIFFRACTION11CHAIN C AND (RESID 2 THROUGH 15 )
12X-RAY DIFFRACTION12CHAIN C AND (RESID 16 THROUGH 28 )
13X-RAY DIFFRACTION13CHAIN C AND (RESID 29 THROUGH 38 )
14X-RAY DIFFRACTION14CHAIN C AND (RESID 39 THROUGH 74 )
15X-RAY DIFFRACTION15CHAIN C AND (RESID 75 THROUGH 98 )
16X-RAY DIFFRACTION16CHAIN C AND (RESID 99 THROUGH 120 )
17X-RAY DIFFRACTION17CHAIN C AND (RESID 121 THROUGH 130 )
18X-RAY DIFFRACTION18CHAIN C AND (RESID 131 THROUGH 147 )
19X-RAY DIFFRACTION19CHAIN D AND (RESID 0 THROUGH 11 )
20X-RAY DIFFRACTION20CHAIN D AND (RESID 12 THROUGH 22 )
21X-RAY DIFFRACTION21CHAIN D AND (RESID 23 THROUGH 34 )
22X-RAY DIFFRACTION22CHAIN D AND (RESID 35 THROUGH 44 )
23X-RAY DIFFRACTION23CHAIN D AND (RESID 45 THROUGH 56 )
24X-RAY DIFFRACTION24CHAIN D AND (RESID 57 THROUGH 65 )
25X-RAY DIFFRACTION25CHAIN D AND (RESID 66 THROUGH 71 )
26X-RAY DIFFRACTION26CHAIN D AND (RESID 72 THROUGH 76 )
27X-RAY DIFFRACTION27CHAIN E AND (RESID 38 THROUGH 61 )
28X-RAY DIFFRACTION28CHAIN E AND (RESID 62 THROUGH 91 )
29X-RAY DIFFRACTION29CHAIN E AND (RESID 92 THROUGH 133 )
30X-RAY DIFFRACTION30CHAIN E AND (RESID 134 THROUGH 175 )
31X-RAY DIFFRACTION31CHAIN E AND (RESID 176 THROUGH 204 )
32X-RAY DIFFRACTION32CHAIN E AND (RESID 205 THROUGH 265 )
33X-RAY DIFFRACTION33CHAIN E AND (RESID 266 THROUGH 339 )
34X-RAY DIFFRACTION34CHAIN E AND (RESID 340 THROUGH 352 )
35X-RAY DIFFRACTION35CHAIN E AND (RESID 353 THROUGH 426 )
36X-RAY DIFFRACTION36CHAIN F AND (RESID 5 THROUGH 12 )
37X-RAY DIFFRACTION37CHAIN G AND (RESID 2 THROUGH 15 )
38X-RAY DIFFRACTION38CHAIN G AND (RESID 16 THROUGH 28 )
39X-RAY DIFFRACTION39CHAIN G AND (RESID 29 THROUGH 38 )
40X-RAY DIFFRACTION40CHAIN G AND (RESID 39 THROUGH 74 )
41X-RAY DIFFRACTION41CHAIN G AND (RESID 75 THROUGH 98 )
42X-RAY DIFFRACTION42CHAIN G AND (RESID 99 THROUGH 120 )
43X-RAY DIFFRACTION43CHAIN G AND (RESID 121 THROUGH 130 )
44X-RAY DIFFRACTION44CHAIN G AND (RESID 131 THROUGH 147 )
45X-RAY DIFFRACTION45CHAIN H AND (RESID 0 THROUGH 11 )
46X-RAY DIFFRACTION46CHAIN H AND (RESID 12 THROUGH 22 )
47X-RAY DIFFRACTION47CHAIN H AND (RESID 23 THROUGH 34 )
48X-RAY DIFFRACTION48CHAIN H AND (RESID 35 THROUGH 44 )
49X-RAY DIFFRACTION49CHAIN H AND (RESID 45 THROUGH 56 )
50X-RAY DIFFRACTION50CHAIN H AND (RESID 57 THROUGH 65 )
51X-RAY DIFFRACTION51CHAIN H AND (RESID 66 THROUGH 71 )
52X-RAY DIFFRACTION52CHAIN H AND (RESID 72 THROUGH 76 )
53X-RAY DIFFRACTION53CHAIN I AND (RESID 41 THROUGH 61 )
54X-RAY DIFFRACTION54CHAIN I AND (RESID 62 THROUGH 91 )
55X-RAY DIFFRACTION55CHAIN I AND (RESID 92 THROUGH 133 )
56X-RAY DIFFRACTION56CHAIN I AND (RESID 134 THROUGH 175 )
57X-RAY DIFFRACTION57CHAIN I AND (RESID 176 THROUGH 204 )
58X-RAY DIFFRACTION58CHAIN I AND (RESID 205 THROUGH 265 )
59X-RAY DIFFRACTION59CHAIN I AND (RESID 266 THROUGH 339 )
60X-RAY DIFFRACTION60CHAIN I AND (RESID 340 THROUGH 352 )
61X-RAY DIFFRACTION61CHAIN I AND (RESID 353 THROUGH 426 )
62X-RAY DIFFRACTION62CHAIN J AND (RESID 5 THROUGH 12 )
63X-RAY DIFFRACTION63CHAIN K AND (RESID 2 THROUGH 15 )
64X-RAY DIFFRACTION64CHAIN K AND (RESID 16 THROUGH 28 )
65X-RAY DIFFRACTION65CHAIN K AND (RESID 29 THROUGH 38 )
66X-RAY DIFFRACTION66CHAIN K AND (RESID 39 THROUGH 74 )
67X-RAY DIFFRACTION67CHAIN K AND (RESID 75 THROUGH 98 )
68X-RAY DIFFRACTION68CHAIN K AND (RESID 99 THROUGH 120 )
69X-RAY DIFFRACTION69CHAIN K AND (RESID 121 THROUGH 130 )
70X-RAY DIFFRACTION70CHAIN K AND (RESID 131 THROUGH 147 )
71X-RAY DIFFRACTION71CHAIN L AND (RESID 0 THROUGH 11 )
72X-RAY DIFFRACTION72CHAIN L AND (RESID 12 THROUGH 22 )
73X-RAY DIFFRACTION73CHAIN L AND (RESID 23 THROUGH 34 )
74X-RAY DIFFRACTION74CHAIN L AND (RESID 35 THROUGH 44 )
75X-RAY DIFFRACTION75CHAIN L AND (RESID 45 THROUGH 56 )
76X-RAY DIFFRACTION76CHAIN L AND (RESID 57 THROUGH 65 )
77X-RAY DIFFRACTION77CHAIN L AND (RESID 66 THROUGH 71 )
78X-RAY DIFFRACTION78CHAIN L AND (RESID 72 THROUGH 76 )
79X-RAY DIFFRACTION79CHAIN M AND (RESID 38 THROUGH 61 )
80X-RAY DIFFRACTION80CHAIN M AND (RESID 62 THROUGH 91 )
81X-RAY DIFFRACTION81CHAIN M AND (RESID 92 THROUGH 133 )
82X-RAY DIFFRACTION82CHAIN M AND (RESID 134 THROUGH 175 )
83X-RAY DIFFRACTION83CHAIN M AND (RESID 176 THROUGH 204 )
84X-RAY DIFFRACTION84CHAIN M AND (RESID 205 THROUGH 265 )
85X-RAY DIFFRACTION85CHAIN M AND (RESID 266 THROUGH 339 )
86X-RAY DIFFRACTION86CHAIN M AND (RESID 340 THROUGH 352 )
87X-RAY DIFFRACTION87CHAIN M AND (RESID 353 THROUGH 427 )
88X-RAY DIFFRACTION88CHAIN N AND (RESID 4 THROUGH 12 )
89X-RAY DIFFRACTION89CHAIN O AND (RESID 2 THROUGH 15 )
90X-RAY DIFFRACTION90CHAIN O AND (RESID 16 THROUGH 28 )
91X-RAY DIFFRACTION91CHAIN O AND (RESID 29 THROUGH 38 )
92X-RAY DIFFRACTION92CHAIN O AND (RESID 39 THROUGH 74 )
93X-RAY DIFFRACTION93CHAIN O AND (RESID 75 THROUGH 98 )
94X-RAY DIFFRACTION94CHAIN O AND (RESID 99 THROUGH 120 )
95X-RAY DIFFRACTION95CHAIN O AND (RESID 121 THROUGH 130 )
96X-RAY DIFFRACTION96CHAIN O AND (RESID 131 THROUGH 147 )
97X-RAY DIFFRACTION97CHAIN P AND (RESID 0 THROUGH 11 )
98X-RAY DIFFRACTION98CHAIN P AND (RESID 12 THROUGH 22 )
99X-RAY DIFFRACTION99CHAIN P AND (RESID 23 THROUGH 34 )
100X-RAY DIFFRACTION100CHAIN P AND (RESID 35 THROUGH 44 )
101X-RAY DIFFRACTION101CHAIN P AND (RESID 45 THROUGH 56 )
102X-RAY DIFFRACTION102CHAIN P AND (RESID 57 THROUGH 65 )
103X-RAY DIFFRACTION103CHAIN P AND (RESID 66 THROUGH 71 )
104X-RAY DIFFRACTION104CHAIN P AND (RESID 72 THROUGH 76 )

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