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- PDB-6dqy: Crystal Structure analysis of Superoxide Dismutase from Trichoder... -

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Basic information

Entry
Database: PDB / ID: 6dqy
TitleCrystal Structure analysis of Superoxide Dismutase from Trichoderma reesei
ComponentsSuperoxide dismutase
KeywordsOXIDOREDUCTASE / enzymatic activity
Function / homology
Function and homology information


superoxide dismutase / superoxide dismutase activity / mitochondrion / metal ion binding
Similarity search - Function
: / Iron/manganese superoxide dismutase, C-terminal domain / Fe,Mn superoxide dismutase (SOD) domain / minor pseudopilin epsh fold / 3-Layer(bab) Sandwich / Manganese/iron superoxide dismutase, binding site / Manganese and iron superoxide dismutases signature. / Manganese/iron superoxide dismutase / Manganese/iron superoxide dismutase, N-terminal / Iron/manganese superoxide dismutases, alpha-hairpin domain ...: / Iron/manganese superoxide dismutase, C-terminal domain / Fe,Mn superoxide dismutase (SOD) domain / minor pseudopilin epsh fold / 3-Layer(bab) Sandwich / Manganese/iron superoxide dismutase, binding site / Manganese and iron superoxide dismutases signature. / Manganese/iron superoxide dismutase / Manganese/iron superoxide dismutase, N-terminal / Iron/manganese superoxide dismutases, alpha-hairpin domain / Manganese/iron superoxide dismutase, C-terminal / Manganese/iron superoxide dismutase, C-terminal domain superfamily / Manganese/iron superoxide dismutase, N-terminal domain superfamily / Iron/manganese superoxide dismutases, C-terminal domain / Helix Hairpins / Orthogonal Bundle / Mainly Alpha / Alpha Beta
Similarity search - Domain/homology
: / Superoxide dismutase
Similarity search - Component
Biological speciesHypocrea jecorina (fungus)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.3 Å
AuthorsMendoza, E.R. / Stelmastchuk, L.B.F. / Ferreira Junior, J.R.S. / Garratt, R.C.
Funding support Brazil, 1items
OrganizationGrant numberCountry
Sao Paulo Research Foundation (FAPESP)2014/01855-2 Brazil
CitationJournal: To Be Published
Title: Crystal Structure of Superoxide Dismutase from Trichoderma reesei
Authors: Mendoza, E.R. / Stelmastchuk, L.B.F. / Ferreira Junior, J.R.S. / Garratt, R.C.
History
DepositionJun 11, 2018Deposition site: RCSB / Processing site: RCSB
Revision 1.0Dec 12, 2018Provider: repository / Type: Initial release
Revision 1.1Jan 1, 2020Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.2Mar 13, 2024Group: 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 / struct_conn / struct_ncs_dom_lim
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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_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_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
A: Superoxide dismutase
B: Superoxide dismutase
C: Superoxide dismutase
D: Superoxide dismutase
E: Superoxide dismutase
F: Superoxide dismutase
G: Superoxide dismutase
H: Superoxide dismutase
I: Superoxide dismutase
J: Superoxide dismutase
K: Superoxide dismutase
L: Superoxide dismutase
M: Superoxide dismutase
N: Superoxide dismutase
O: Superoxide dismutase
P: Superoxide dismutase
Q: Superoxide dismutase
R: Superoxide dismutase
S: Superoxide dismutase
T: Superoxide dismutase
U: Superoxide dismutase
V: Superoxide dismutase
W: Superoxide dismutase
X: Superoxide dismutase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)559,56548
Polymers558,24724
Non-polymers1,31924
Water49,6672757
1
A: Superoxide dismutase
C: Superoxide dismutase
D: Superoxide dismutase
O: Superoxide dismutase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)93,2618
Polymers93,0414
Non-polymers2204
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area8070 Å2
ΔGint-53 kcal/mol
Surface area32320 Å2
MethodPISA
2
B: Superoxide dismutase
G: Superoxide dismutase
I: Superoxide dismutase
T: Superoxide dismutase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)93,2618
Polymers93,0414
Non-polymers2204
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area7990 Å2
ΔGint-54 kcal/mol
Surface area32390 Å2
MethodPISA
3
E: Superoxide dismutase
J: Superoxide dismutase
P: Superoxide dismutase
S: Superoxide dismutase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)93,2618
Polymers93,0414
Non-polymers2204
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area8250 Å2
ΔGint-49 kcal/mol
Surface area32480 Å2
MethodPISA
4
F: Superoxide dismutase
K: Superoxide dismutase
M: Superoxide dismutase
Q: Superoxide dismutase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)93,2618
Polymers93,0414
Non-polymers2204
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area8000 Å2
ΔGint-56 kcal/mol
Surface area32450 Å2
MethodPISA
5
H: Superoxide dismutase
U: Superoxide dismutase
V: Superoxide dismutase
W: Superoxide dismutase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)93,2618
Polymers93,0414
Non-polymers2204
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area7920 Å2
ΔGint-57 kcal/mol
Surface area32550 Å2
MethodPISA
6
L: Superoxide dismutase
N: Superoxide dismutase
R: Superoxide dismutase
X: Superoxide dismutase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)93,2618
Polymers93,0414
Non-polymers2204
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area7820 Å2
ΔGint-53 kcal/mol
Surface area32430 Å2
MethodPISA
Unit cell
Length a, b, c (Å)73.770, 113.060, 162.710
Angle α, β, γ (deg.)91.590, 93.790, 89.980
Int Tables number1
Space group name H-MP1
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11(chain A and resid 3 through 200)
21(chain B and resid 3 through 200)
31(chain C and resid 3 through 200)
41(chain D and resid 3 through 200)
51(chain E and resid 3 through 200)
61(chain F and resid 3 through 200)
71(chain G and resid 3 through 200)
81(chain H and resid 3 through 200)
91(chain I and resid 3 through 200)
101(chain J and resid 3 through 200)
111(chain K and resid 3 through 200)
121(chain L and resid 3 through 200)
131(chain M and resid 3 through 200)
141(chain N and resid 3 through 200)
151(chain O and resid 3 through 200)
161(chain P and resid 3 through 200)
171(chain Q and resid 3 through 200)
181(chain R and resid 3 through 200)
191(chain S and resid 3 through 200)
201(chain T and resid 3 through 200)
211(chain U and resid 3 through 200)
221(chain V and resid 3 through 200)
231(chain W and resid 3 through 200)
241(chain X and resid 3 through 200)

NCS domain segments:

Component-ID: 1 / Ens-ID: 1 / Beg auth comp-ID: VAL / Beg label comp-ID: VAL / End auth comp-ID: ASP / End label comp-ID: ASP / Auth seq-ID: 3 - 200 / Label seq-ID: 3 - 200

Dom-IDSelection detailsAuth asym-IDLabel asym-ID
1(chain A and resid 3 through 200)AA
2(chain B and resid 3 through 200)BB
3(chain C and resid 3 through 200)CC
4(chain D and resid 3 through 200)DD
5(chain E and resid 3 through 200)EE
6(chain F and resid 3 through 200)FF
7(chain G and resid 3 through 200)GG
8(chain H and resid 3 through 200)HH
9(chain I and resid 3 through 200)II
10(chain J and resid 3 through 200)JJ
11(chain K and resid 3 through 200)KK
12(chain L and resid 3 through 200)LL
13(chain M and resid 3 through 200)MM
14(chain N and resid 3 through 200)NN
15(chain O and resid 3 through 200)OO
16(chain P and resid 3 through 200)PP
17(chain Q and resid 3 through 200)QQ
18(chain R and resid 3 through 200)RR
19(chain S and resid 3 through 200)SS
20(chain T and resid 3 through 200)TT
21(chain U and resid 3 through 200)UU
22(chain V and resid 3 through 200)VV
23(chain W and resid 3 through 200)WW
24(chain X and resid 3 through 200)XX

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Components

#1: Protein ...
Superoxide dismutase


Mass: 23260.285 Da / Num. of mol.: 24
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Hypocrea jecorina (fungus) / Strain: QM6a / Gene: TRIREDRAFT_66345 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: G0RQS7, superoxide dismutase
#2: Chemical...
ChemComp-MN / MANGANESE (II) ION


Mass: 54.938 Da / Num. of mol.: 24 / Source method: obtained synthetically / Formula: Mn
#3: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 2757 / 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: 2.44 Å3/Da / Density % sol: 49.56 %
Crystal growTemperature: 291 K / Method: vapor diffusion, hanging drop / pH: 7 / Details: 100mM Bis-Tris pH 7.0, 25% PEG3350 / PH range: 6.5-7.0

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 21-ID-G / Wavelength: 0.9786 Å
DetectorType: RAYONIX MX-300 / Detector: CCD / Date: Feb 11, 2016
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9786 Å / Relative weight: 1
ReflectionResolution: 2.3→93.98 Å / Num. all: 226540 / Num. obs: 226540 / % possible obs: 97.2 % / Redundancy: 3.9 % / Biso Wilson estimate: 22.86 Å2 / CC1/2: 0.995 / Rmerge(I) obs: 0.084 / Rpim(I) all: 0.049 / Rrim(I) all: 0.098 / Rsym value: 0.084 / Net I/σ(I): 11.8 / Num. measured all: 875231
Reflection shell

Diffraction-ID: 1 / Redundancy: 3.8 %

Resolution (Å)Rmerge(I) obsNum. measured allNum. unique obsCC1/2Rpim(I) allRrim(I) allRsym valueNet I/σ(I) obs% possible all
2.3-2.420.301123159326340.9040.0220.0420.0364.496.2
7.27-93.980.0362726972190.9970.0360.0720.0622297.8

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Processing

Software
NameVersionClassification
PHENIX1.11.1_2575refinement
SCALA3.3.22data scaling
PDB_EXTRACT3.24data extraction
iMOSFLMdata reduction
PHENIXphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.3→81.146 Å / SU ML: 0.24 / Cross valid method: THROUGHOUT / σ(F): 1.98 / Phase error: 20.47
RfactorNum. reflection% reflection
Rfree0.2066 11460 5.06 %
Rwork0.1621 --
obs0.1643 226479 97.22 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso max: 113.4 Å2 / Biso mean: 31.2597 Å2 / Biso min: 6.14 Å2
Refinement stepCycle: final / Resolution: 2.3→81.146 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms38662 0 24 2757 41443
Biso mean--23.11 30.71 -
Num. residues----4983
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00739741
X-RAY DIFFRACTIONf_angle_d0.77754094
X-RAY DIFFRACTIONf_chiral_restr0.055823
X-RAY DIFFRACTIONf_plane_restr0.0066923
X-RAY DIFFRACTIONf_dihedral_angle_d10.90723111
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDRmsType
11A22422X-RAY DIFFRACTION4.87TORSIONAL
12B22422X-RAY DIFFRACTION4.87TORSIONAL
13C22422X-RAY DIFFRACTION4.87TORSIONAL
14D22422X-RAY DIFFRACTION4.87TORSIONAL
15E22422X-RAY DIFFRACTION4.87TORSIONAL
16F22422X-RAY DIFFRACTION4.87TORSIONAL
17G22422X-RAY DIFFRACTION4.87TORSIONAL
18H22422X-RAY DIFFRACTION4.87TORSIONAL
19I22422X-RAY DIFFRACTION4.87TORSIONAL
110J22422X-RAY DIFFRACTION4.87TORSIONAL
111K22422X-RAY DIFFRACTION4.87TORSIONAL
112L22422X-RAY DIFFRACTION4.87TORSIONAL
113M22422X-RAY DIFFRACTION4.87TORSIONAL
114N22422X-RAY DIFFRACTION4.87TORSIONAL
115O22422X-RAY DIFFRACTION4.87TORSIONAL
116P22422X-RAY DIFFRACTION4.87TORSIONAL
117Q22422X-RAY DIFFRACTION4.87TORSIONAL
118R22422X-RAY DIFFRACTION4.87TORSIONAL
119S22422X-RAY DIFFRACTION4.87TORSIONAL
120T22422X-RAY DIFFRACTION4.87TORSIONAL
121U22422X-RAY DIFFRACTION4.87TORSIONAL
122V22422X-RAY DIFFRACTION4.87TORSIONAL
123W22422X-RAY DIFFRACTION4.87TORSIONAL
124X22422X-RAY DIFFRACTION4.87TORSIONAL
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 30

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
2.3-2.32610.25953880.19117050743896
2.3261-2.35350.24363620.18987102746496
2.3535-2.38220.22123340.18547134746896
2.3822-2.41240.24393580.18187163752196
2.4124-2.44410.25083680.18367100746896
2.4441-2.47760.25963480.18417110745896
2.4776-2.5130.23453310.17077166749797
2.513-2.55050.23343610.17587201756297
2.5505-2.59040.23763650.17957128749397
2.5904-2.63280.23463770.17737191756897
2.6328-2.67820.23183750.1857108748397
2.6782-2.72690.26494300.18767151758197
2.7269-2.77940.24134120.19077042745497
2.7794-2.83610.23244350.18057230766597
2.8361-2.89780.23733910.18167104749597
2.8978-2.96520.2464040.18387194759897
2.9652-3.03940.24823970.18217129752697
3.0394-3.12150.21423820.1817170755297
3.1215-3.21340.21033920.17877277766998
3.2134-3.31710.22493840.18777161754598
3.3171-3.43570.22453920.17947169756198
3.4357-3.57320.21123630.16697208757198
3.5732-3.73590.20563810.16567238761998
3.7359-3.93280.17283800.14417223760398
3.9328-4.17920.15284490.13117148759798
4.1792-4.50190.16223680.12577247761598
4.5019-4.95490.15623550.12117278763398
4.9549-5.67170.17913940.13447239763398
5.6717-7.14510.19084450.14237143758898
7.1451-81.19620.15723390.13447215755497
Refinement TLS params.

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

IDL112)L122)L132)L222)L232)L332)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T112)T122)T132)T222)T232)T332)Origin x (Å)Origin y (Å)Origin z (Å)
11.3414-1.81810.36943.2272-0.57910.39320.06190.13920.2724-0.1672-0.0568-0.42830.00370.0999-0.01140.1341-0.0330.03780.1602-0.01360.196181.5366-51.0646203.6217
21.9337-1.94571.53723.1898-1.80491.880.08630.19190.0008-0.0784-0.1117-0.00050.04260.1144-0.00450.1313-0.00880.02620.143-0.02940.1846175.119-57.3993201.776
31.53840.6967-0.45161.3481-0.0562.34570.1360.4407-0.3167-0.1189-0.01020.23330.3761-0.55550.10780.317-0.0795-0.21070.4782-0.01940.373152.7483-58.011191.9119
43.43150.81862.33260.96740.89673.16260.16090.15840.0246-0.03520.28170.56780.0764-1.1571-0.2860.1601-0.04060.0150.34540.03860.4083154.1014-53.1386204.0696
54.2253-0.3823-0.03561.304-0.32267.09850.19310.07710.10220.0394-0.25680.27010.4878-0.18680.0670.1523-0.0247-0.00430.0773-0.00510.1949164.3557-59.0838205.2108
65.65560.71680.91411.58490.08755.96890.22210.306-0.4913-0.3214-0.18820.32931.233-0.5124-0.06560.2863-0.0329-0.06580.173-0.05340.3196161.1005-63.2715202.0126
71.5310.18181.77480.02720.25712.50940.18080.2405-0.35750.01710.0730.47990.6314-0.0173-0.1850.265-0.0433-0.04670.1986-0.04840.2314168.1219-60.301202.4403
81.562-0.56880.31231.3772-0.21172.316-0.0413-0.19740.0695-0.0412-0.07040.29-0.0222-0.10940.06230.1313-0.02080.02870.122-0.00460.172167.1739-44.7242212.9575
92.22690.0087-0.59851.6603-0.32386.24090.03410.0604-0.0424-0.04120.07360.51690.0384-0.53210.02650.1543-0.019-0.00430.1458-0.02050.2413160.2003-44.7306204.4728
103.90281.90332.11766.12420.92173.37950.10110.6924-0.1939-0.8701-0.10530.3610.1005-0.09510.06120.2198-0.0163-0.05980.2585-0.030.1858164.2597-54.0702189.9258
114.80963.6924.34253.16342.44276.997-0.19020.9065-1.051-1.09770.1001-0.47720.71560.60020.07870.54590.05370.01380.3844-0.00730.3976174.7328-62.139191.5487
123.6164-1.55460.38613.5995-0.08882.23940.03920.05490.1587-0.1810.0579-0.0618-0.2729-0.1655-0.09260.1946-0.01730.04270.11870.02330.1298158.1017-18.8393201.2117
131.0957-0.9401-1.00431.01820.62541.07890.17510.24940.0334-0.2134-0.2123-0.0013-0.1214-0.13910.0350.1507-0.0148-0.00190.12160.01790.1685150.281-14.1778208.3466
144.62872.1346-0.50452.726-0.86942.9180.2671-0.3070.1460.3898-0.3632-0.3345-0.3660.45390.10320.1112-0.0791-0.01910.2310.0120.2674173.513-16.1529225.1504
153.29471.0770.71791.9011-0.58982.24440.101-0.09990.27160.1584-0.159-0.0216-0.00450.03730.02670.11480.00050.02360.0983-0.03220.1722159.3758-19.0306221.8227
162.45680.89130.54722.2470.7311.7766-0.02770.05680.15390.02610.0485-0.0548-0.14070.0983-0.020.10370.00480.04360.11390.02330.1344161.6326-20.6314212.845
171.1306-0.07560.9011.74570.94641.77940.2229-0.19970.41540.4849-0.27520.3572-0.2038-0.08080.04140.2226-0.02110.02150.1247-0.05580.2343164.6129-42.7547233.8659
182.70882.84470.25444.71880.60530.80840.1458-0.14510.39360.0296-0.14760.5772-0.1367-0.09640.00550.12780.02370.00910.10240.00050.1928156.5529-50.8757227.0985
192.11351.42530.8552.19570.56671.12570.1514-0.14460.12150.1989-0.14110.0896-0.0161-0.009-0.00070.17020.0010.03210.1233-0.00340.1418164.745-54.8542232.2903
207.5192-0.7246-2.28343.4454.2187.2253-0.2675-0.6392-0.3650.69990.1492-0.53980.31050.8763-0.03820.3351-0.0192-0.15210.25540.04670.2975186.7639-58.7021242.4523
216.35610.17816.03881.3193-0.11366.6750.09790.22390.11460.1512-0.0805-0.4289-0.35770.8616-0.03140.1862-0.0632-0.00590.24450.00720.3242186.2729-55.0423229.878
222.69370.12291.22260.4119-1.06998.02130.3123-0.2423-0.1983-0.10650.11040.04720.5310.0721-0.36230.1338-0.0277-0.02060.12850.01450.1883175.0188-58.9111229.2155
233.2662-0.59583.1454.60740.64397.67450.3835-0.4443-0.9850.2732-0.0545-0.24641.174-0.1532-0.31280.2688-0.00250.00150.18870.05190.3265177.3703-63.2843232.9312
242.0574-0.45122.11770.108-0.52372.47540.10080.0148-0.43790.2714-0.0575-0.1340.6241-0.0478-0.02150.30510.0011-0.0080.13740.020.2626170.8399-59.0154232.1376
250.5446-0.6583-0.18311.5881-1.38744.4858-0.07260.0411-0.08580.0343-0.0508-0.2576-0.28940.50510.14940.1516-0.04810.00660.13160.00010.1763177.8496-45.3699223.5898
264.13730.91441.75695.9955-0.96371.06440.203-0.6520.02630.5502-0.10830.078-0.1549-0.0018-0.09710.332-0.0915-0.00840.2087-0.0350.1725176.2183-52.3635243.8837
274.0468-1.09255.11125.1541-0.7256.71020.1187-0.9669-0.58631.0257-0.19340.60560.2286-0.88040.06820.5234-0.11340.1010.3273-0.03070.3557164.5265-58.419243.0425
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1140.38710.50530.16260.66410.2782.26810.2730.03680.2032-0.13420.2159-0.2321-0.67510.5387-0.3820.3241-0.14710.11920.37940.00970.3317174.9221-53.9584122.6714
1151.1479-1.20390.98814.0138-1.06280.84930.06510.27290.385-0.29290.26980.5281-0.5787-0.7736-0.28620.54330.29060.12920.70930.28390.4378150.212-46.2902121.2954
1162.22560.40360.75163.7659-0.90492.17490.28430.54010.2646-0.67110.05270.2423-0.4233-0.4367-0.25160.44840.04360.07240.46810.14340.2669160.8528-53.8534116.7113
1171.5295-0.19130.83330.7797-0.17552.15440.17050.17850.3829-0.12940.16080.0585-0.6162-0.4539-0.33490.37060.03010.10140.29740.11550.3105160.9316-51.5781129.4194
1188.24462.0781-0.41938.65611.18590.23370.27510.40920.8458-0.12040.29660.0999-0.88830.1304-0.55441.1742-0.01570.11680.45210.03650.4298170.9954-43.6894112.8307
1190.72520.1834-0.14251.65091.15432.12360.0785-0.01010.0995-0.17310.1934-0.1477-0.48120.4891-0.25370.268-0.07520.08160.2721-0.00850.2145174.919-68.414391.8847
1202.969-1.80410.72772.9029-0.43262.87410.2436-0.3046-0.3130.09410.0316-0.13980.43850.1297-0.22770.2858-0.0138-0.03410.21030.02540.2172171.0897-86.304796.2787
1211.10440.00710.05841.0688-1.43724.03810.0173-0.14410.00410.3480.09020.166-0.2386-0.3305-0.0740.32930.0110.05860.247-0.03290.1671117.1272-126.2523142.0917
1221.713-0.13870.30463.7752-2.8045.77270.07470.04840.15090.1152-0.08830.17340.0709-0.3327-0.01770.25140.0320.0310.2590.00270.1613117.2102-122.5755130.3524
1230.15870.09840.15120.05790.08620.14450.11550.1374-0.4044-0.08640.0510.00860.6992-0.14090.13171.3233-0.2233-0.04020.1667-0.06990.399116.1005-151.8886135.0784
1243.82332.00731.14674.06241.8450.87160.16830.3484-0.8371-0.2827-0.0262-0.36481.2340.3876-0.07730.990.3003-0.02640.5177-0.02750.3575128.4535-148.5101130.7279
1254.12831.0365-1.05233.7195-0.43150.3935-0.01120.797-0.1912-0.4380.07880.11150.7490.2061-0.04340.70950.15760.01690.38310.00440.2013123.3647-137.9475128.5403
1263.43470.4944-0.82975.68951.01393.4103-0.06751.0628-0.4229-0.97820.13920.43161.0862-0.2298-0.03420.84590.0432-0.07160.5262-0.06420.329120.945-141.0367123.9255
1272.43250.7821-0.37712.48570.79210.4334-0.04770.8639-0.02-0.70770.1070.41750.93030.044-0.02130.6849-0.0444-0.08890.41050.02120.2378119.1612-135.8355129.0148
1281.756-0.113-0.00190.85850.24781.53260.22790.0607-0.2366-0.293-0.2451-0.1851.10050.5076-0.0190.63440.1676-0.00360.35190.04350.1832130.8899-139.7238141.4454
1291.5430.18740.1852.35511.12153.97690.02150.4526-0.4577-0.22860.02150.47340.6184-0.48510.16050.925-0.2558-0.05950.3803-0.11630.3333111.5999-146.6295135.0027
1308.6422.02882.9787.0066-1.38623.36610.32340.45790.3004-0.27260.23340.81380.6446-0.7174-0.48680.7477-0.15630.11580.70340.06920.5727106.4926-134.9114131.0643
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 2 through 54 )A2 - 54
2X-RAY DIFFRACTION2chain 'A' and (resid 55 through 98 )A55 - 98
3X-RAY DIFFRACTION3chain 'A' and (resid 99 through 111 )A99 - 111
4X-RAY DIFFRACTION4chain 'A' and (resid 112 through 125 )A112 - 125
5X-RAY DIFFRACTION5chain 'A' and (resid 126 through 137 )A126 - 137
6X-RAY DIFFRACTION6chain 'A' and (resid 138 through 147 )A138 - 147
7X-RAY DIFFRACTION7chain 'A' and (resid 148 through 163 )A148 - 163
8X-RAY DIFFRACTION8chain 'A' and (resid 164 through 176 )A164 - 176
9X-RAY DIFFRACTION9chain 'A' and (resid 177 through 187 )A177 - 187
10X-RAY DIFFRACTION10chain 'A' and (resid 188 through 198 )A188 - 198
11X-RAY DIFFRACTION11chain 'A' and (resid 199 through 209 )A199 - 209
12X-RAY DIFFRACTION12chain 'B' and (resid 2 through 23 )B2 - 23
13X-RAY DIFFRACTION13chain 'B' and (resid 24 through 98 )B24 - 98
14X-RAY DIFFRACTION14chain 'B' and (resid 99 through 111 )B99 - 111
15X-RAY DIFFRACTION15chain 'B' and (resid 112 through 163 )B112 - 163
16X-RAY DIFFRACTION16chain 'B' and (resid 164 through 209 )B164 - 209
17X-RAY DIFFRACTION17chain 'C' and (resid 2 through 23 )C2 - 23
18X-RAY DIFFRACTION18chain 'C' and (resid 24 through 54 )C24 - 54
19X-RAY DIFFRACTION19chain 'C' and (resid 55 through 98 )C55 - 98
20X-RAY DIFFRACTION20chain 'C' and (resid 99 through 111 )C99 - 111
21X-RAY DIFFRACTION21chain 'C' and (resid 112 through 125 )C112 - 125
22X-RAY DIFFRACTION22chain 'C' and (resid 126 through 137 )C126 - 137
23X-RAY DIFFRACTION23chain 'C' and (resid 138 through 147 )C138 - 147
24X-RAY DIFFRACTION24chain 'C' and (resid 148 through 163 )C148 - 163
25X-RAY DIFFRACTION25chain 'C' and (resid 164 through 187 )C164 - 187
26X-RAY DIFFRACTION26chain 'C' and (resid 188 through 198 )C188 - 198
27X-RAY DIFFRACTION27chain 'C' and (resid 199 through 209 )C199 - 209
28X-RAY DIFFRACTION28chain 'D' and (resid 2 through 23 )D2 - 23
29X-RAY DIFFRACTION29chain 'D' and (resid 24 through 98 )D24 - 98
30X-RAY DIFFRACTION30chain 'D' and (resid 99 through 163 )D99 - 163
31X-RAY DIFFRACTION31chain 'D' and (resid 164 through 208 )D164 - 208
32X-RAY DIFFRACTION32chain 'E' and (resid 2 through 111 )E2 - 111
33X-RAY DIFFRACTION33chain 'E' and (resid 112 through 209 )E112 - 209
34X-RAY DIFFRACTION34chain 'F' and (resid 2 through 111 )F2 - 111
35X-RAY DIFFRACTION35chain 'F' and (resid 112 through 163 )F112 - 163
36X-RAY DIFFRACTION36chain 'F' and (resid 164 through 209 )F164 - 209
37X-RAY DIFFRACTION37chain 'G' and (resid 2 through 98 )G2 - 98
38X-RAY DIFFRACTION38chain 'G' and (resid 99 through 147 )G99 - 147
39X-RAY DIFFRACTION39chain 'G' and (resid 148 through 209 )G148 - 209
40X-RAY DIFFRACTION40chain 'H' and (resid 2 through 23 )H2 - 23
41X-RAY DIFFRACTION41chain 'H' and (resid 24 through 54 )H24 - 54
42X-RAY DIFFRACTION42chain 'H' and (resid 55 through 83 )H55 - 83
43X-RAY DIFFRACTION43chain 'H' and (resid 84 through 98 )H84 - 98
44X-RAY DIFFRACTION44chain 'H' and (resid 99 through 111 )H99 - 111
45X-RAY DIFFRACTION45chain 'H' and (resid 112 through 124 )H112 - 124
46X-RAY DIFFRACTION46chain 'H' and (resid 125 through 137 )H125 - 137
47X-RAY DIFFRACTION47chain 'H' and (resid 138 through 147 )H138 - 147
48X-RAY DIFFRACTION48chain 'H' and (resid 148 through 176 )H148 - 176
49X-RAY DIFFRACTION49chain 'H' and (resid 177 through 187 )H177 - 187
50X-RAY DIFFRACTION50chain 'H' and (resid 188 through 198 )H188 - 198
51X-RAY DIFFRACTION51chain 'H' and (resid 199 through 209 )H199 - 209
52X-RAY DIFFRACTION52chain 'I' and (resid 2 through 98 )I2 - 98
53X-RAY DIFFRACTION53chain 'I' and (resid 99 through 163 )I99 - 163
54X-RAY DIFFRACTION54chain 'I' and (resid 164 through 212 )I164 - 212
55X-RAY DIFFRACTION55chain 'J' and (resid 2 through 111 )J2 - 111
56X-RAY DIFFRACTION56chain 'J' and (resid 112 through 163 )J112 - 163
57X-RAY DIFFRACTION57chain 'J' and (resid 164 through 212 )J164 - 212
58X-RAY DIFFRACTION58chain 'K' and (resid 2 through 98 )K2 - 98
59X-RAY DIFFRACTION59chain 'K' and (resid 99 through 147 )K99 - 147
60X-RAY DIFFRACTION60chain 'K' and (resid 148 through 198 )K148 - 198
61X-RAY DIFFRACTION61chain 'K' and (resid 199 through 209 )K199 - 209
62X-RAY DIFFRACTION62chain 'L' and (resid 2 through 23 )L2 - 23
63X-RAY DIFFRACTION63chain 'L' and (resid 24 through 54 )L24 - 54
64X-RAY DIFFRACTION64chain 'L' and (resid 55 through 83 )L55 - 83
65X-RAY DIFFRACTION65chain 'L' and (resid 84 through 98 )L84 - 98
66X-RAY DIFFRACTION66chain 'L' and (resid 99 through 111 )L99 - 111
67X-RAY DIFFRACTION67chain 'L' and (resid 112 through 125 )L112 - 125
68X-RAY DIFFRACTION68chain 'L' and (resid 126 through 137 )L126 - 137
69X-RAY DIFFRACTION69chain 'L' and (resid 138 through 163 )L138 - 163
70X-RAY DIFFRACTION70chain 'L' and (resid 164 through 198 )L164 - 198
71X-RAY DIFFRACTION71chain 'L' and (resid 199 through 211 )L199 - 211
72X-RAY DIFFRACTION72chain 'M' and (resid 2 through 98 )M2 - 98
73X-RAY DIFFRACTION73chain 'M' and (resid 99 through 163 )M99 - 163
74X-RAY DIFFRACTION74chain 'M' and (resid 164 through 187 )M164 - 187
75X-RAY DIFFRACTION75chain 'M' and (resid 188 through 209 )M188 - 209
76X-RAY DIFFRACTION76chain 'N' and (resid 2 through 111 )N2 - 111
77X-RAY DIFFRACTION77chain 'N' and (resid 112 through 208 )N112 - 208
78X-RAY DIFFRACTION78chain 'O' and (resid 2 through 98 )O2 - 98
79X-RAY DIFFRACTION79chain 'O' and (resid 99 through 163 )O99 - 163
80X-RAY DIFFRACTION80chain 'O' and (resid 164 through 209 )O164 - 209
81X-RAY DIFFRACTION81chain 'P' and (resid 2 through 98 )P2 - 98
82X-RAY DIFFRACTION82chain 'P' and (resid 99 through 137 )P99 - 137
83X-RAY DIFFRACTION83chain 'P' and (resid 138 through 163 )P138 - 163
84X-RAY DIFFRACTION84chain 'P' and (resid 164 through 209 )P164 - 209
85X-RAY DIFFRACTION85chain 'Q' and (resid 3 through 83 )Q3 - 83
86X-RAY DIFFRACTION86chain 'Q' and (resid 84 through 208 )Q84 - 208
87X-RAY DIFFRACTION87chain 'R' and (resid 2 through 23 )R2 - 23
88X-RAY DIFFRACTION88chain 'R' and (resid 24 through 54 )R24 - 54
89X-RAY DIFFRACTION89chain 'R' and (resid 55 through 83 )R55 - 83
90X-RAY DIFFRACTION90chain 'R' and (resid 84 through 98 )R84 - 98
91X-RAY DIFFRACTION91chain 'R' and (resid 99 through 111 )R99 - 111
92X-RAY DIFFRACTION92chain 'R' and (resid 112 through 125 )R112 - 125
93X-RAY DIFFRACTION93chain 'R' and (resid 126 through 137 )R126 - 137
94X-RAY DIFFRACTION94chain 'R' and (resid 138 through 163 )R138 - 163
95X-RAY DIFFRACTION95chain 'R' and (resid 164 through 187 )R164 - 187
96X-RAY DIFFRACTION96chain 'R' and (resid 188 through 200 )R188 - 200
97X-RAY DIFFRACTION97chain 'S' and (resid 2 through 23 )S2 - 23
98X-RAY DIFFRACTION98chain 'S' and (resid 24 through 54 )S24 - 54
99X-RAY DIFFRACTION99chain 'S' and (resid 55 through 83 )S55 - 83
100X-RAY DIFFRACTION100chain 'S' and (resid 84 through 111 )S84 - 111
101X-RAY DIFFRACTION101chain 'S' and (resid 112 through 125 )S112 - 125
102X-RAY DIFFRACTION102chain 'S' and (resid 126 through 137 )S126 - 137
103X-RAY DIFFRACTION103chain 'S' and (resid 138 through 163 )S138 - 163
104X-RAY DIFFRACTION104chain 'S' and (resid 164 through 187 )S164 - 187
105X-RAY DIFFRACTION105chain 'S' and (resid 188 through 198 )S188 - 198
106X-RAY DIFFRACTION106chain 'S' and (resid 199 through 208 )S199 - 208
107X-RAY DIFFRACTION107chain 'T' and (resid 2 through 111 )T2 - 111
108X-RAY DIFFRACTION108chain 'T' and (resid 112 through 208 )T112 - 208
109X-RAY DIFFRACTION109chain 'U' and (resid 2 through 111 )U2 - 111
110X-RAY DIFFRACTION110chain 'U' and (resid 112 through 124 )U112 - 124
111X-RAY DIFFRACTION111chain 'U' and (resid 125 through 163 )U125 - 163
112X-RAY DIFFRACTION112chain 'U' and (resid 164 through 198 )U164 - 198
113X-RAY DIFFRACTION113chain 'U' and (resid 199 through 208 )U199 - 208
114X-RAY DIFFRACTION114chain 'V' and (resid 2 through 98 )V2 - 98
115X-RAY DIFFRACTION115chain 'V' and (resid 99 through 124 )V99 - 124
116X-RAY DIFFRACTION116chain 'V' and (resid 125 through 163 )V125 - 163
117X-RAY DIFFRACTION117chain 'V' and (resid 164 through 198 )V164 - 198
118X-RAY DIFFRACTION118chain 'V' and (resid 199 through 208 )V199 - 208
119X-RAY DIFFRACTION119chain 'W' and (resid 2 through 83 )W2 - 83
120X-RAY DIFFRACTION120chain 'W' and (resid 84 through 209 )W84 - 209
121X-RAY DIFFRACTION121chain 'X' and (resid 2 through 54 )X2 - 54
122X-RAY DIFFRACTION122chain 'X' and (resid 55 through 83 )X55 - 83
123X-RAY DIFFRACTION123chain 'X' and (resid 84 through 111 )X84 - 111
124X-RAY DIFFRACTION124chain 'X' and (resid 112 through 125 )X112 - 125
125X-RAY DIFFRACTION125chain 'X' and (resid 126 through 137 )X126 - 137
126X-RAY DIFFRACTION126chain 'X' and (resid 138 through 147 )X138 - 147
127X-RAY DIFFRACTION127chain 'X' and (resid 148 through 163 )X148 - 163
128X-RAY DIFFRACTION128chain 'X' and (resid 164 through 187 )X164 - 187
129X-RAY DIFFRACTION129chain 'X' and (resid 188 through 198 )X188 - 198
130X-RAY DIFFRACTION130chain 'X' and (resid 199 through 209 )X199 - 209

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