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- PDB-7dlv: shrimp dUTPase in complex with Stl -

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Basic information

Entry
Database: PDB / ID: 7dlv
Titleshrimp dUTPase in complex with Stl
Components
  • Orf20
  • shrimp dUTPase
KeywordsHYDROLASE / dUTPase / Stl / dUTP / shrimp / Penaeus vannamei / Staphylococcus aureus
Function / homologyHelix-turn-helix / Helix-turn-helix XRE-family like proteins / Cro/C1-type HTH domain profile. / Cro/C1-type helix-turn-helix domain / Lambda repressor-like, DNA-binding domain superfamily / DNA binding / Orf20
Function and homology information
Biological speciesPenaeus vannamei (Pacific white shrimp)
Staphylococcus aureus (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.525 Å
AuthorsMa, Q. / Wang, F.
Funding support China, 2items
OrganizationGrant numberCountry
National Natural Science Foundation of China (NSFC)31572660 China
National Natural Science Foundation of China (NSFC)31872600 China
CitationJournal: Int.J.Biol.Macromol. / Year: 2021
Title: Structural basis of staphylococcal Stl inhibition on a eukaryotic dUTPase.
Authors: Wang, F. / Liu, C. / Wang, C. / Wang, Y. / Zang, K. / Wang, X. / Liu, X. / Li, S. / Li, F. / Ma, Q.
History
DepositionNov 30, 2020Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Dec 1, 2021Provider: repository / Type: Initial release
Revision 1.1Dec 8, 2021Group: Derived calculations
Category: pdbx_struct_assembly / pdbx_struct_assembly_gen ...pdbx_struct_assembly / pdbx_struct_assembly_gen / pdbx_struct_assembly_prop / pdbx_struct_oper_list
Item: _pdbx_struct_assembly_gen.assembly_id / _pdbx_struct_assembly_gen.oper_expression
Revision 1.2Nov 29, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model / struct_ncs_dom_lim
Item: _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id ..._struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: shrimp dUTPase
B: shrimp dUTPase
C: shrimp dUTPase
D: Orf20
E: Orf20
F: Orf20
G: shrimp dUTPase
H: shrimp dUTPase
I: shrimp dUTPase
J: Orf20
K: Orf20
L: Orf20
hetero molecules


Theoretical massNumber of molelcules
Total (without water)207,53623
Polymers206,59112
Non-polymers94511
Water0
1
A: shrimp dUTPase
B: shrimp dUTPase
C: shrimp dUTPase
D: Orf20
E: Orf20
F: Orf20
hetero molecules


Theoretical massNumber of molelcules
Total (without water)103,72011
Polymers103,2966
Non-polymers4245
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area19760 Å2
ΔGint-145 kcal/mol
Surface area34570 Å2
MethodPISA
2
G: shrimp dUTPase
H: shrimp dUTPase
I: shrimp dUTPase
J: Orf20
K: Orf20
L: Orf20
hetero molecules


Theoretical massNumber of molelcules
Total (without water)103,81612
Polymers103,2966
Non-polymers5206
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area19150 Å2
ΔGint-146 kcal/mol
Surface area34880 Å2
MethodPISA
Unit cell
Length a, b, c (Å)74.702, 135.884, 135.627
Angle α, β, γ (deg.)90.000, 105.790, 90.000
Int Tables number4
Space group name H-MP1211
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11(chain D and resid 13 through 153)
21chain E
31(chain F and resid 13 through 153)
41(chain J and resid 13 through 153)
51(chain K and resid 13 through 153)
61(chain L and resid 13 through 153)
12(chain A and resid 69 through 195)
22(chain B and resid 69 through 195)
32(chain C and resid 69 through 195)
42(chain G and resid 69 through 195)
52chain H
62(chain I and resid 69 through 195)

NCS domain segments:

Component-ID: 1

Dom-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11HISHISSERSER(chain D and resid 13 through 153)DD13 - 15315 - 155
21HISHISSERSERchain EEE13 - 15315 - 155
31HISHISSERSER(chain F and resid 13 through 153)FF13 - 15315 - 155
41HISHISSERSER(chain J and resid 13 through 153)JJ13 - 15315 - 155
51HISHISSERSER(chain K and resid 13 through 153)KK13 - 15315 - 155
61HISHISSERSER(chain L and resid 13 through 153)LL13 - 15315 - 155
12LYSLYSMETMET(chain A and resid 69 through 195)AA69 - 1958 - 134
22LYSLYSMETMET(chain B and resid 69 through 195)BB69 - 1958 - 134
32LYSLYSMETMET(chain C and resid 69 through 195)CC69 - 1958 - 134
42LYSLYSMETMET(chain G and resid 69 through 195)GG69 - 1958 - 134
52LYSLYSMETMETchain HHH69 - 1958 - 134
62LYSLYSMETMET(chain I and resid 69 through 195)II69 - 1958 - 134

NCS ensembles :
ID
1
2

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Components

#1: Protein
shrimp dUTPase


Mass: 16304.496 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Penaeus vannamei (Pacific white shrimp)
Production host: Escherichia coli (E. coli)
#2: Protein
Orf20


Mass: 18127.365 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Staphylococcus aureus (bacteria) / Production host: Escherichia coli (E. coli) / References: UniProt: Q9F0J8
#3: Chemical
ChemComp-SO4 / SULFATE ION / Sulfate


Mass: 96.063 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: SO4
#4: Chemical ChemComp-CA / CALCIUM ION


Mass: 40.078 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Ca
Has ligand of interestN

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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: 3.21 Å3/Da / Density % sol: 61.64 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop
Details: The crystals were obtained after four days in drops mixing equal volumes (1.5 ul) of protein solution (10 mg/ml) and reservoir solution (100 mM Bis-Tris pH 6.0, 2.4 M ammonium sulphate).

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SSRF / Beamline: BL19U1 / Wavelength: 0.9788 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Nov 11, 2019
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9788 Å / Relative weight: 1
Reflection twinOperator: -h,-k,h+l / Fraction: 0.48
ReflectionResolution: 2.525→94.13 Å / Num. obs: 86385 / % possible obs: 98.8 % / Redundancy: 6.7 % / CC1/2: 0.999 / Rpim(I) all: 0.024 / Rrim(I) all: 0.062 / Rsym value: 0.057 / Net I/σ(I): 22.6
Reflection shellResolution: 2.525→2.568 Å / Redundancy: 7.1 % / Mean I/σ(I) obs: 2.1 / Num. unique obs: 4290 / CC1/2: 0.796 / Rpim(I) all: 0.297 / Rrim(I) all: 0.801 / Rsym value: 0.743 / % possible all: 98.3

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Processing

Software
NameVersionClassification
PHENIX1.13_2998refinement
PDB_EXTRACT3.27data extraction
XDSMar 15, 2019 (BUILT 20190315)data reduction
Aimless0.5.29data scaling
PHASER2.7.17phasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 6H49
Resolution: 2.525→94.126 Å / Cross valid method: THROUGHOUT / σ(F): 35.97 / Phase error: 23 / Stereochemistry target values: TWIN_LSQ_F
RfactorNum. reflection% reflectionSelection details
Rfree0.2009 4463 5.17 %random selection
Rwork0.1716 81880 --
obs0.1773 86385 98.84 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 168.62 Å2 / Biso mean: 64.6351 Å2 / Biso min: 25.48 Å2
Refinement stepCycle: final / Resolution: 2.525→94.126 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms13392 0 47 0 13439
Biso mean--74.29 --
Num. residues----1664
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDRmsType
11D2304X-RAY DIFFRACTION5.712TORSIONAL
12E2304X-RAY DIFFRACTION5.712TORSIONAL
13F2304X-RAY DIFFRACTION5.712TORSIONAL
14J2304X-RAY DIFFRACTION5.712TORSIONAL
15K2304X-RAY DIFFRACTION5.712TORSIONAL
16L2304X-RAY DIFFRACTION5.712TORSIONAL
21A2544X-RAY DIFFRACTION5.712TORSIONAL
22B2544X-RAY DIFFRACTION5.712TORSIONAL
23C2544X-RAY DIFFRACTION5.712TORSIONAL
24G2544X-RAY DIFFRACTION5.712TORSIONAL
25H2544X-RAY DIFFRACTION5.712TORSIONAL
26I2544X-RAY DIFFRACTION5.712TORSIONAL
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 20

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
2.5255-2.56910.34922100.28124078428893
2.5691-2.61580.26782090.27254058426794
2.6158-2.66610.29542080.25824111431994
2.6661-2.72050.27072360.26093984422093
2.7205-2.77960.27662350.26324088432393
2.7796-2.84430.31752100.23814032424294
2.8443-2.91540.26592380.23624078431693
2.9154-2.99420.28482450.22574041428693
2.9942-3.08230.24731920.21754113430594
3.0823-3.18180.24021950.20984088428394
3.1818-3.29540.22962280.19634100432894
3.2954-3.42730.25762180.19364103432194
3.4273-3.58320.22282030.18914132433594
3.5832-3.7720.19832140.18124106432094
3.772-4.00820.1922110.16434092430394
4.0082-4.31740.17722080.14574106431494
4.3174-4.75140.16132500.13084108435894
4.7514-5.43780.14072240.13944158438294
5.4378-6.84650.19252510.15454116436794
6.8465-42.86330.17092260.15174188441494
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)
19.87351.00423.78366.20452.27525.23390.3937-0.342-0.07960.7086-0.81010.45391.0914-1.2660.14960.6662-0.04090.02050.3826-0.02260.294532.8724-10.3734175.7119
27.87070.87610.11397.7927-1.85082.20130.1707-0.24220.4291-0.0957-0.12350.3913-0.2967-0.3122-0.03340.51480.1256-0.03610.3662-0.01070.245934.4893-1.0654171.0428
33.53541.43350.26762.99141.21464.7480.00830.3651-0.15360.867-0.2137-0.4212-0.3839-0.60380.21250.6661-0.0924-0.1330.4296-0.07410.420150.50818.2049170.8997
42.94151.6972-1.88663.6387-3.74417.12710.1732-0.00410.12210.5114-0.01760.0127-0.3540.0234-0.14710.43250.095-0.09860.39090.00530.264643.9145-6.6514172.9367
51.41371.0607-1.28259.2623-8.39777.83360.17060.17850.07460.33850.21840.2464-0.7511-0.2547-0.40690.58410.0298-0.02990.4766-0.04250.242844.48640.3222160.011
61.7546-1.5397-1.68675.17085.11345.0875-0.2958-0.156-0.1107-0.2890.431-0.1408-0.3953-0.2652-0.14240.5799-0.0252-0.17530.57320.02430.246745.6629-12.1429172.6444
77.0302-0.1555-2.4074.2615-3.08125.97320.17680.4610.23760.4228-0.3907-1.2174-1.13950.3053-0.04030.5997-0.09660.02510.39430.00570.320953.11155.9631162.539
89.75647.9995-9.34267.6826-9.24241.99750.3974-0.29711.2259-0.5080.7440.9635-1.32150.3726-0.46381.3490.0055-0.00180.4621-0.10020.378444.306210.7759169.9649
92.17211.99611.70367.57514.52192.99690.0624-0.0450.0221-0.26590.29790.50680.1403-0.2346-0.39970.61910.055-0.0570.53360.06730.189538.6606-6.2314164.2925
109.7612-6.6045-6.54574.52864.43424.49170.27610.19830.34820.06210.0967-0.61930.5504-0.1612-0.37010.8120.0329-0.12340.47520.10890.458850.0643-29.4602159.3593
117.086-2.1103-3.48215.7938-0.23048.09340.62740.735-0.26170.6405-0.42230.4451.9311-0.0774-0.36741.416-0.02730.01290.768-0.2670.49252.3123-30.2526142.6959
124.04390.85661.32910.79850.14272.9757-0.21030.51020.0604-0.80480.13190.0628-0.0026-0.1160.0520.9010.0935-0.05120.5543-0.00190.272238.9384-5.3916140.3982
133.36810.19911.03821.87131.81832.167-0.0272-0.00450.3288-0.4801-0.16920.3979-0.1434-0.1290.18280.85440.0299-0.11370.50930.02280.192937.2973-3.8739148.7162
149.0177-5.6321-1.52787.045-1.35164.455-0.2540.18730.2103-0.850.1457-0.62-0.1777-0.16610.10650.6975-0.02440.06650.356-0.03710.346354.8793-4.9606146.6238
155.3212-0.4169-0.59311.35660.52920.77070.39680.61340.0366-0.3525-0.184-0.1654-0.216-0.0423-0.20570.90440.13430.00280.41150.04590.297944.42071.1161146.8166
163.5669-0.8916-1.37382.13430.50340.7311-0.31950.0954-0.2052-0.20220.23590.56830.97080.29950.01870.52-0.0167-0.16390.40680.05050.285935.6779-10.4082161.1295
178.5328-0.00292.87713.838-2.96553.823-0.1577-0.4506-0.7903-0.57180.98560.977-0.2362-0.4191-0.61750.7862-0.09590.0550.720.02470.186846.2783-20.6693182.9089
182.1487-3.3531-2.94147.72973.31686.33560.35760.0756-0.7976-0.5409-0.03490.32010.83580.0894-0.24580.77010.0226-0.0930.40190.0270.364251.9405-30.8061156.1469
192.33283.3129-2.58367.4791-1.03025.6814-0.2098-0.8291-0.56120.62840.3228-1.00290.48381.28920.1590.62150.1844-0.17410.5327-0.05740.483162.946-25.9026158.3134
205.9939-2.959-3.26344.25964.45754.68470.466-0.4561-0.70140.6419-0.55880.3630.21760.44310.22850.59750.0453-0.08710.36750.08910.378751.7533-22.3215166.0379
212.11281.6486-1.59093.1603-4.60027.24080.5747-0.2779-0.4953-1.2993-0.9692-1.71220.4171.14340.37790.5579-0.00460.12090.59910.01940.756768.2674-10.6057155.8069
225.07831.6593-3.62265.1976-1.42434.15450.16670.044-0.0934-0.0184-0.1445-0.44520.61910.0665-0.03980.60910.056-0.10260.31490.03740.278453.49-18.9751153.2135
236.53261.5349-2.70418.00136.85539.2945-0.011-0.2601-0.1175-0.5166-0.13-0.0103-0.6921-0.03190.29530.5235-0.0544-0.02670.50080.02810.255358.0414-5.9672164.3956
243.0962-3.8164-0.67754.71680.55751.1117-0.4359-0.6441-0.41050.10450.5124-0.16090.4839-0.0386-0.04030.96940.0376-0.01880.50140.0260.266351.6498-20.4801147.9888
253.25911.87120.44532.8040.94650.54250.2068-0.1073-0.19670.1031-0.1494-0.49620.16570.2505-0.06840.51350.0072-0.03440.53050.06650.340560.1697-11.0628159.3213
268.6356-7.04925.73727.9071-5.30435.51950.46860.37280.2679-0.924-0.75080.26210.4952-0.37350.12680.94340.0581-0.27880.5454-0.05620.460130.9642-13.1818142.7635
270.2071-0.2933-0.37680.32260.46620.73120.1991.0903-0.2438-0.2382-0.79760.64560.2883-0.16280.29660.82260.1415-0.0991.00320.00640.476220.40871.2131152.5478
287.5072-0.1761-0.45568.15150.58782.22290.0338-0.1758-0.58610.1072-0.00691.3680.0056-0.5346-0.02450.45210.0148-0.00970.3680.10620.592316.21081.4699179.7956
291.3557-1.9321-2.35094.12173.14278.34720.2290.1443-0.0662-0.54370.00960.4062-0.62250.212-0.24240.47090.0156-0.0430.37770.01760.345325.523510.9743167.0736
305.3776-1.2185-3.41542.53312.03378.80920.71910.04621.1051-0.9795-0.0867-0.0094-1.0738-0.2907-0.50440.98170.08960.02120.44320.04340.453527.687117.7457158.5648
313.6183-0.4405-1.09914.6556-0.39640.31520.12120.1726-0.4976-0.0043-0.1520.51730.5342-0.2265-0.06711.5113-0.1435-0.21020.84980.00120.52629.765-20.2271123.717
322.1582-1.55573.36681.0749-2.33144.60340.02130.3491-0.3151-0.2632-0.03780.2047-0.13110.4840.04211.47160.1246-0.06150.6757-0.04770.395746.2616-15.6071125.9787
333.9347-1.09230.1661.3867-1.66953.63420.42550.9936-0.3249-0.6608-0.4987-0.4049-0.10661.00010.0391.07910.16380.07160.78580.00010.453658.3931-16.8655129.593
348.01773.7654-1.00668.2733-0.15625.6046-0.10220.3439-0.8209-0.4470.1309-0.38150.4251-0.0775-0.0090.5955-0.0188-0.13580.3558-0.02420.430960.5465-43.8011173.2815
356.72444.42876.54544.00785.82028.5813-0.43720.21750.5155-1.0205-0.34890.3433-0.9082-0.18240.56150.6175-0.0574-0.13640.3676-0.00440.409955.7961-36.2233169.2908
368.1786-4.81071.54659.2139-5.63053.68030.10310.0677-0.0164-0.2769-0.2779-0.582-0.80520.31650.33790.7816-0.1019-0.03460.3498-0.02050.311368.8373-29.9098173.0596
375.4724-4.82390.06734.1634-0.32.65870.2945-0.272-0.006-0.3396-0.1060.08690.3219-0.3624-0.16220.477-0.0701-0.10740.3394-0.02130.351956.3262-18.9879180.6746
382.0373-2.0553-2.04362.99491.71012.0190.21420.36860.2417-0.2301-0.2326-0.2307-0.11460.32990.07190.4867-0.0302-0.05660.34410.05460.287264.9449-16.7085178.3352
396.83270.55922.77941.1853.14548.94680.2626-0.42060.19420.3644-0.1151-0.04450.36690.4605-0.05030.467-0.0405-0.06450.2908-0.04030.28362.2622-14.1494187.7906
409.91352.64053.28766.54983.67267.1522-0.44860.4135-0.0613-0.7398-0.0962-0.2245-1.27270.04610.54220.62680.01250.00260.2947-0.01510.398824.6381-34.565169.4525
416.43582.9506-3.50896.04722.33726.31680.4331-0.23010.3301-0.4572-0.39571.4581-0.4672-0.3129-0.21170.7220.13570.0110.36470.1250.752413.5358-39.1803171.6966
428.78542.0005-3.83518.27011.27672.6422-0.1058-0.80130.87960.17180.18910.4908-0.35780.2157-0.16230.7269-0.00310.00670.44090.08890.326324.6305-43.1311179.6607
432.87763.8266-0.98916.8683-0.78140.7239-0.02290.13620.0597-0.05640.47340.27450.4397-1.0505-0.58570.6216-0.0712-0.29550.71060.09470.61797.872-54.5187169.799
443.02422.6225-0.03225.71362.51593.54410.4950.33310.3293-0.6309-0.20420.8899-0.5358-0.5260.00830.57940.0936-0.25290.46810.04680.482620.1391-44.8351165.3905
459.51952.5152-6.53055.931-6.46849.1698-0.00420.6832-0.39090.5821-0.2155-0.4136-0.5139-0.78860.06440.6813-0.0159-0.18630.452-0.01570.355426.6945-49.9343171.1533
466.143-3.3433-2.08714.4177-1.83584.0194-0.47030.7990.4451-0.03380.31680.50940.1996-0.5960.27160.5252-0.071-0.10310.34180.00470.444317.8191-59.9548177.9707
473.4559-1.34630.41232.9672-1.38290.6901-0.3673-0.36850.80470.4010.323-0.0907-0.1521-0.29110.26110.95370.1039-0.26980.6088-0.01790.280724.5131-44.9255161.4105
482.5139-2.57390.04144.80150.35223.2640.10940.7446-0.768-0.50870.5050.95080.9106-0.3141-0.49180.6982-0.1287-0.36890.49990.01660.680413.3909-61.386170.9715
492.265-1.89621.52453.1515-3.78585.47680.5266-1.365-0.5974-0.89140.31671.2244-0.5478-1.1055-0.64440.59770.0234-0.0580.67710.18210.63247.5507-51.6192175.7807
509.57416.2638-5.18115.784-5.64976.9847-0.3534-0.04470.2983-0.00880.33750.3829-0.5112-0.2162-0.07450.65160.0384-0.1820.25650.00680.406425.832-47.2536173.6038
514.4318-4.5898-5.16598.38173.83317.3057-0.30180.9057-0.1049-0.451-0.4501-0.08220.08390.04810.48320.8882-0.0282-0.08280.66970.07160.332844.866-52.5315155.7799
523.1928-1.51065.12530.7375-2.48358.3446-0.48430.91520.4207-0.2589-0.6288-0.75220.55561.10480.9580.78780.10350.19730.9410.00940.527555.855-67.1234165.6041
538.42272.2736-3.21067.52-3.96337.35830.0178-0.46230.40340.82530.4368-0.7082-0.46880.1394-0.22390.40050.0478-0.10620.3545-0.07510.301643.1318-54.4585188.9209
546.10660.5711.29544.68921.35180.5931-0.1172-1.1418-0.51350.18760.0919-0.12360.69940.65550.08220.66030.0678-0.05650.41160.05540.236938.809-65.663190.8371
553.75892.2826-1.11012.6484-0.15722.2019-0.319-0.0338-0.0001-0.12850.12620.12440.5859-0.04150.1670.63950.0103-0.09250.2780.01830.356732.6118-67.2838181.9346
566.54662.8131-0.59955.6863-2.70915.3235-0.0524-0.39630.3275-0.0917-0.1088-0.1312-0.17320.1090.1420.43480.0174-0.09050.287-0.00590.296835.6204-55.7061182.6464
574.9829-0.63230.4980.48810.81049.1447-0.05680.3495-0.8040.45370.01920.35-0.5366-0.1465-0.09740.7552-0.063-0.14860.3966-0.01410.341129.6587-71.1019171.4561
584.44813.53844.51418.97738.51888.42070.1261-0.2269-0.1651-0.0040.02950.03030.2804-0.5206-0.13250.4804-0.0275-0.01250.34990.09640.243626.8286-61.4047181.4303
599.67272.94949.021.84293.17628.56520.3275-0.2747-0.58470.0213-0.1743-0.35631.14960.1155-0.38530.88610.0178-0.07130.36510.08950.52131.5197-75.6643183.7608
602.13631.8411-3.08244.9332-3.44424.49870.29290.0273-0.0673-0.148-0.1087-0.30460.0911-0.3013-0.1310.4953-0.0586-0.14490.5048-0.0030.201437.449-59.0779177.6788
615.5659-3.9199-0.17276.96850.45356.02920.70630.05850.045-0.8402-0.27720.7714-0.2729-0.2138-0.15120.7606-0.0573-0.14290.37810.07460.401224.7001-34.7506169.608
624.11911.56581.41853.71513.45253.1321-0.32980.31930.4242-1.6704-0.2230.20570.05650.40830.18291.12150.0017-0.02620.56930.08550.207742.9335-59.5582152.2632
635.2809-1.55321.43021.613-2.47618.098-0.37970.49680.4353-1.49380.66320.3966-0.74320.1674-0.12150.95980.038-0.03780.52380.05010.256734.614-51.0672155.3449
646.82081.3766-5.83090.3788-1.15344.94980.10991.3507-0.5278-0.87190.14190.42710.6351-0.80150.10421.1774-0.0728-0.18340.6381-0.14330.402526.7823-72.1226155.073
650.2592-0.55740.38941.15160.32182.38570.044-0.16740.0301-1.1121-0.35810.1375-0.07330.28210.21471.068-0.037-0.1150.4597-0.060.180139.9131-63.8969160.2897
665.69940.20390.35790.94030.58163.7820.1386-0.46370.1032-0.3268-0.2104-0.45740.0605-0.36880.03151.1836-0.0776-0.20380.4021-0.1335-0.622534.1494-56.7628164.4889
672.0159-1.8068-6.72564.27472.2514.7075-0.36131.2215-0.11-0.09310.11060.23830.1069-0.93930.17160.8658-0.0444-0.23550.5833-0.02250.54720.3655-60.9059160.651
687.00380.9029-1.81561.8247-0.93431.0277-0.19780.44360.0003-0.35360.12070.22720.34510.09660.08110.883-0.0264-0.10880.3608-0.02270.265733.1178-66.1565163.6713
691.0427-0.6961-0.68852.38650.30680.5569-0.11940.2447-0.1566-0.7730.03910.44710.066-0.44440.07040.7668-0.0647-0.14840.49810.03340.299230.8293-60.736156.4127
703.28041.7229-3.40410.9661-1.8663.9288-0.2477-0.4170.52610.29420.1694-0.8498-0.29620.352-0.34620.7020.0249-0.1360.4901-0.04180.226445.1947-54.7726185.5619
717.4231-6.9810.58668.4049-1.53840.6082-0.6988-1.22831.33421.01071.1831-0.68740.13870.0358-0.41870.81920.0888-0.10830.6152-0.10330.530230.4962-44.7314197.3569
722.61261.7885-0.13854.4806-2.62544.44270.1464-0.09980.77310.1713-0.16750.2667-0.20750.30550.01740.51230.0285-0.00480.394-0.0050.71616.6904-21.3529187.2098
736.5504-6.3206-6.14546.36326.48776.98990.8832-0.51660.5108-1.9302-0.6312-0.5575-0.4901-0.019-0.17720.6121-0.0356-0.0570.47450.19280.958113.8291-21.4499177.2155
748.57418.4911-4.77528.6266-5.5378.1879-0.4884-0.4513-1.7515-0.271-0.3119-0.79730.32040.23160.92490.40860.0966-0.0240.5299-0.00210.766121.5147-28.6298184.3061
755.36250.9662-0.43355.6035-0.69757.95840.0161-0.0125-0.1668-0.0295-0.02230.42790.74320.17690.02050.48730.1011-0.03330.40970.08440.52197.9014-34.8652186.2683
765.63040.0817-3.26995.3293.41658.41630.0467-0.0956-0.04180.3526-0.2516-0.09-0.8641-0.0270.15780.51190.067-0.08510.29760.03760.479117.903-42.3316195.6627
772.1046-0.9491-3.24497.16223.1849.1968-0.27750.0731-0.17270.10820.29220.41151.15790.13030.00490.4596-0.0028-0.05760.30840.04530.369521.2769-53.6123188.6143
788.6075-1.5104-5.18067.04911.36626.1745-0.1864-0.106-0.28080.14510.30710.6893-0.2689-0.7571-0.13950.51980.0568-0.00760.46960.12140.41878.729-46.0314194.1662
798.13810.76012.95746.48650.07312.2979-0.5627-0.1490.14540.53740.5293-0.3334-0.48430.1571-0.14450.55840.00290.01940.55670.14580.389110.8344-44.912206.3978
805.7138-3.60680.05395.17112.96318.7811-0.3829-0.44910.06180.64010.22790.01930.4715-0.60350.02640.43510.05180.00680.31790.06460.321315.3906-54.2532198.0783
817.3597-1.785-3.38992.4548-1.3315.82050.07530.01170.84410.15170.0631-0.90210.10170.8037-0.17860.46170.0232-0.09590.5315-0.11460.546161.8615-68.052191.1507
827.6433-0.6529-3.10965.80935.16757.65550.0694-0.9070.31830.46580.191-0.64130.20510.9969-0.17660.47050.0338-0.13110.4386-0.02970.495357.8967-64.0293194.2236
831.1257-1.55522.28952.4064-1.48376.69640.0370.262-0.0532-0.5658-0.0854-0.14540.6520.3064-0.00880.73070.0146-0.06310.4210.00020.278449.2903-75.9187179.6313
844.7406-3.51420.54456.35440.46785.37020.19660.0334-0.7059-0.49070.13410.15350.66460.7329-0.34830.97130.0535-0.04230.5254-0.03460.41249.9259-84.4016172.2461
858.9262-4.02053.95382.5237-3.90388.24510.53650.1151-0.8152-0.8511-0.2950.6417-0.62560.7212-0.23261.75910.0713-0.01630.75290.0776-0.093141.5264-48.9741133.0002
867.6322.2706-0.9252.58871.65031.9778-0.9161-0.5480.6253-0.50790.4318-0.4384-0.92851.42770.69911.1832-0.15070.03191.1230.07650.502847.691-38.7919137.9082
872.81480.45822.62993.2427-1.01035.0933-0.06180.00430.0972-1.04370.3803-0.5476-0.55711.7936-0.08611.3157-0.12620.08871.1052-0.06480.450148.1976-49.0162138.4158
881.41320.22370.43311.8433.06225.3282-0.4719-0.5341-0.52230.1079-0.3073-0.13380.2070.40570.2641.79040.0180.04070.7514-0.048-0.007534.4805-56.6831138.0946
895.68043.56070.85178.24877.75388.78980.06740.43430.8973-1.34640.09390.4317-2.0378-0.6729-0.15941.5724-0.04770.00550.6771-0.02370.31230.8382-52.4946130.2892
901.9746-0.3399-3.13430.9515-1.14398.23010.03120.0519-0.3334-0.57420.01010.1076-0.6525-0.6038-0.07431.1262-0.076-0.20460.54210.06340.421223.4988-44.7581146.5273
912.2642-1.45813.19190.9332-2.44016.86920.07220.36250.0161-1.2239-0.2434-0.00890.136-0.35780.12651.2701-0.1303-0.19110.66880.00880.470120.7883-52.9795142.6661
927.01881.8234-3.91718.54462.36853.5947-0.79891.91220.69531.07120.63720.3711-2.6482-1.21130.35151.51150.2346-0.2911.21840.1450.77516.1104-42.1521133.3162
939.3472-4.4983.08895.792-5.0746.65030.70950.28690.4938-1.8854-0.51791.37041.111-1.4266-0.01160.95860.0355-0.26231.0030.07440.604713.7166-47.0253145.6473
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 69 through 76 )A69 - 76
2X-RAY DIFFRACTION2chain 'A' and (resid 77 through 97 )A77 - 97
3X-RAY DIFFRACTION3chain 'A' and (resid 98 through 107 )A98 - 107
4X-RAY DIFFRACTION4chain 'A' and (resid 108 through 123 )A108 - 123
5X-RAY DIFFRACTION5chain 'A' and (resid 124 through 143 )A124 - 143
6X-RAY DIFFRACTION6chain 'A' and (resid 144 through 155 )A144 - 155
7X-RAY DIFFRACTION7chain 'A' and (resid 156 through 166 )A156 - 166
8X-RAY DIFFRACTION8chain 'A' and (resid 167 through 173 )A167 - 173
9X-RAY DIFFRACTION9chain 'A' and (resid 174 through 182 )A174 - 182
10X-RAY DIFFRACTION10chain 'A' and (resid 183 through 192 )A183 - 192
11X-RAY DIFFRACTION11chain 'A' and (resid 193 through 199 )A193 - 199
12X-RAY DIFFRACTION12chain 'B' and (resid 69 through 107 )B69 - 107
13X-RAY DIFFRACTION13chain 'B' and (resid 108 through 130 )B108 - 130
14X-RAY DIFFRACTION14chain 'B' and (resid 131 through 143 )B131 - 143
15X-RAY DIFFRACTION15chain 'B' and (resid 144 through 173 )B144 - 173
16X-RAY DIFFRACTION16chain 'B' and (resid 174 through 192 )B174 - 192
17X-RAY DIFFRACTION17chain 'B' and (resid 193 through 205 )B193 - 205
18X-RAY DIFFRACTION18chain 'C' and (resid 69 through 76 )C69 - 76
19X-RAY DIFFRACTION19chain 'C' and (resid 77 through 86 )C77 - 86
20X-RAY DIFFRACTION20chain 'C' and (resid 87 through 97 )C87 - 97
21X-RAY DIFFRACTION21chain 'C' and (resid 98 through 107 )C98 - 107
22X-RAY DIFFRACTION22chain 'C' and (resid 108 through 130 )C108 - 130
23X-RAY DIFFRACTION23chain 'C' and (resid 131 through 143 )C131 - 143
24X-RAY DIFFRACTION24chain 'C' and (resid 144 through 155 )C144 - 155
25X-RAY DIFFRACTION25chain 'C' and (resid 156 through 182 )C156 - 182
26X-RAY DIFFRACTION26chain 'C' and (resid 183 through 192 )C183 - 192
27X-RAY DIFFRACTION27chain 'C' and (resid 193 through 204 )C193 - 204
28X-RAY DIFFRACTION28chain 'D' and (resid 10 through 68 )D10 - 68
29X-RAY DIFFRACTION29chain 'D' and (resid 69 through 112 )D69 - 112
30X-RAY DIFFRACTION30chain 'D' and (resid 113 through 153 )D113 - 153
31X-RAY DIFFRACTION31chain 'E' and (resid 13 through 68 )E13 - 68
32X-RAY DIFFRACTION32chain 'E' and (resid 69 through 107 )E69 - 107
33X-RAY DIFFRACTION33chain 'E' and (resid 108 through 153 )E108 - 153
34X-RAY DIFFRACTION34chain 'F' and (resid 11 through 54 )F11 - 54
35X-RAY DIFFRACTION35chain 'F' and (resid 55 through 68 )F55 - 68
36X-RAY DIFFRACTION36chain 'F' and (resid 69 through 90 )F69 - 90
37X-RAY DIFFRACTION37chain 'F' and (resid 91 through 112 )F91 - 112
38X-RAY DIFFRACTION38chain 'F' and (resid 113 through 131 )F113 - 131
39X-RAY DIFFRACTION39chain 'F' and (resid 132 through 153 )F132 - 153
40X-RAY DIFFRACTION40chain 'G' and (resid 69 through 76 )G69 - 76
41X-RAY DIFFRACTION41chain 'G' and (resid 77 through 86 )G77 - 86
42X-RAY DIFFRACTION42chain 'G' and (resid 87 through 97 )G87 - 97
43X-RAY DIFFRACTION43chain 'G' and (resid 98 through 107 )G98 - 107
44X-RAY DIFFRACTION44chain 'G' and (resid 108 through 123 )G108 - 123
45X-RAY DIFFRACTION45chain 'G' and (resid 124 through 131 )G124 - 131
46X-RAY DIFFRACTION46chain 'G' and (resid 132 through 143 )G132 - 143
47X-RAY DIFFRACTION47chain 'G' and (resid 144 through 155 )G144 - 155
48X-RAY DIFFRACTION48chain 'G' and (resid 156 through 166 )G156 - 166
49X-RAY DIFFRACTION49chain 'G' and (resid 167 through 173 )G167 - 173
50X-RAY DIFFRACTION50chain 'G' and (resid 174 through 182 )G174 - 182
51X-RAY DIFFRACTION51chain 'G' and (resid 183 through 192 )G183 - 192
52X-RAY DIFFRACTION52chain 'G' and (resid 193 through 204 )G193 - 204
53X-RAY DIFFRACTION53chain 'H' and (resid 69 through 76 )H69 - 76
54X-RAY DIFFRACTION54chain 'H' and (resid 77 through 86 )H77 - 86
55X-RAY DIFFRACTION55chain 'H' and (resid 87 through 113 )H87 - 113
56X-RAY DIFFRACTION56chain 'H' and (resid 114 through 131 )H114 - 131
57X-RAY DIFFRACTION57chain 'H' and (resid 132 through 143 )H132 - 143
58X-RAY DIFFRACTION58chain 'H' and (resid 144 through 166 )H144 - 166
59X-RAY DIFFRACTION59chain 'H' and (resid 167 through 173 )H167 - 173
60X-RAY DIFFRACTION60chain 'H' and (resid 174 through 182 )H174 - 182
61X-RAY DIFFRACTION61chain 'H' and (resid 183 through 195 )H183 - 195
62X-RAY DIFFRACTION62chain 'I' and (resid 69 through 86 )I69 - 86
63X-RAY DIFFRACTION63chain 'I' and (resid 87 through 97 )I87 - 97
64X-RAY DIFFRACTION64chain 'I' and (resid 98 through 107 )I98 - 107
65X-RAY DIFFRACTION65chain 'I' and (resid 108 through 123 )I108 - 123
66X-RAY DIFFRACTION66chain 'I' and (resid 124 through 131 )I124 - 131
67X-RAY DIFFRACTION67chain 'I' and (resid 132 through 143 )I132 - 143
68X-RAY DIFFRACTION68chain 'I' and (resid 144 through 166 )I144 - 166
69X-RAY DIFFRACTION69chain 'I' and (resid 167 through 182 )I167 - 182
70X-RAY DIFFRACTION70chain 'I' and (resid 183 through 192 )I183 - 192
71X-RAY DIFFRACTION71chain 'I' and (resid 193 through 204 )I193 - 204
72X-RAY DIFFRACTION72chain 'J' and (resid 8 through 48 )J8 - 48
73X-RAY DIFFRACTION73chain 'J' and (resid 49 through 56 )J49 - 56
74X-RAY DIFFRACTION74chain 'J' and (resid 57 through 68 )J57 - 68
75X-RAY DIFFRACTION75chain 'J' and (resid 69 through 90 )J69 - 90
76X-RAY DIFFRACTION76chain 'J' and (resid 91 through 105 )J91 - 105
77X-RAY DIFFRACTION77chain 'J' and (resid 106 through 117 )J106 - 117
78X-RAY DIFFRACTION78chain 'J' and (resid 118 through 131 )J118 - 131
79X-RAY DIFFRACTION79chain 'J' and (resid 132 through 140 )J132 - 140
80X-RAY DIFFRACTION80chain 'J' and (resid 141 through 153 )J141 - 153
81X-RAY DIFFRACTION81chain 'K' and (resid 10 through 39 )K10 - 39
82X-RAY DIFFRACTION82chain 'K' and (resid 40 through 68 )K40 - 68
83X-RAY DIFFRACTION83chain 'K' and (resid 69 through 117 )K69 - 117
84X-RAY DIFFRACTION84chain 'K' and (resid 118 through 153 )K118 - 153
85X-RAY DIFFRACTION85chain 'L' and (resid 11 through 24 )L11 - 24
86X-RAY DIFFRACTION86chain 'L' and (resid 25 through 39 )L25 - 39
87X-RAY DIFFRACTION87chain 'L' and (resid 40 through 68 )L40 - 68
88X-RAY DIFFRACTION88chain 'L' and (resid 69 through 82 )L69 - 82
89X-RAY DIFFRACTION89chain 'L' and (resid 83 through 90 )L83 - 90
90X-RAY DIFFRACTION90chain 'L' and (resid 91 through 112 )L91 - 112
91X-RAY DIFFRACTION91chain 'L' and (resid 113 through 131 )L113 - 131
92X-RAY DIFFRACTION92chain 'L' and (resid 132 through 140 )L132 - 140
93X-RAY DIFFRACTION93chain 'L' and (resid 141 through 153 )L141 - 153

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