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- PDB-7f35: Crystal structure of anti S-gatifloxacin antibody Fab fragment in... -

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Basic information

Entry
Database: PDB / ID: 7f35
TitleCrystal structure of anti S-gatifloxacin antibody Fab fragment in complex with S-gatifloxacin
Components(Antibody Fab fragment ...) x 2
KeywordsIMMUNE SYSTEM / antibody / gatifloxacin / Fab fragment / enantioselectivity
Function / homologyCITRIC ACID / Chem-GFN
Function and homology information
Biological speciesMus musculus (house mouse)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.6 Å
AuthorsWang, L.T. / Jiao, W.Y. / Shen, X. / Lei, H.T.
Funding support China, 1items
OrganizationGrant numberCountry
National Basic Research Program of China (973 Program)2017YFC1601700 China
CitationJournal: Rsc Adv / Year: 2021
Title: Conformational adaptability determining antibody recognition to distomer: structure analysis of enantioselective antibody against chiral drug gatifloxacin
Authors: Wang, L.T. / Xie, W. / Jiao, W.Y. / Zhang, C. / Li, X. / Xu, Z. / Huang, X. / Lei, H.T. / Shen, X.
History
DepositionJun 15, 2021Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Dec 29, 2021Provider: repository / Type: Initial release
Revision 1.1Nov 29, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: Antibody Fab fragment light chain
B: Antibody Fab fragment heavy chain
C: Antibody Fab fragment light chain
D: Antibody Fab fragment heavy chain
E: Antibody Fab fragment light chain
F: Antibody Fab fragment heavy chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)145,69736
Polymers142,8066
Non-polymers2,89130
Water81145
1
A: Antibody Fab fragment light chain
B: Antibody Fab fragment heavy chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)48,45312
Polymers47,6022
Non-polymers85110
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4650 Å2
ΔGint-40 kcal/mol
Surface area20820 Å2
MethodPISA
2
C: Antibody Fab fragment light chain
D: Antibody Fab fragment heavy chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)48,66215
Polymers47,6022
Non-polymers1,06013
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4800 Å2
ΔGint-96 kcal/mol
Surface area20440 Å2
MethodPISA
3
E: Antibody Fab fragment light chain
F: Antibody Fab fragment heavy chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)48,5829
Polymers47,6022
Non-polymers9807
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3710 Å2
ΔGint-30 kcal/mol
Surface area20110 Å2
MethodPISA
Unit cell
Length a, b, c (Å)184.071, 184.071, 100.660
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number94
Space group name H-MP42212
Components on special symmetry positions
IDModelComponents
11F-301-

SO4

Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11(chain A and (resid -1 through 14 or resid 16...
21(chain C and (resid -1 through 14 or resid 16...
31(chain E and (resid -1 through 14 or resid 16...
12(chain B and (resid 2 through 26 or resid 30...
22(chain D and (resid 2 through 26 or resid 30...
32(chain F and (resid 2 through 26 or resid 30...

NCS domain segments:
Dom-IDComponent-IDEns-IDSelection detailsAuth asym-IDAuth seq-ID
111(chain A and (resid -1 through 14 or resid 16...A-1 - 14
121(chain A and (resid -1 through 14 or resid 16...A16 - 21
131(chain A and (resid -1 through 14 or resid 16...A23 - 24
141(chain A and (resid -1 through 14 or resid 16...A26 - 27
151(chain A and (resid -1 through 14 or resid 16...A67
161(chain A and (resid -1 through 14 or resid 16...A-1 - 213
171(chain A and (resid -1 through 14 or resid 16...A-1 - 213
181(chain A and (resid -1 through 14 or resid 16...A-1 - 213
191(chain A and (resid -1 through 14 or resid 16...A-1 - 213
1101(chain A and (resid -1 through 14 or resid 16...A-1 - 213
211(chain C and (resid -1 through 14 or resid 16...C-1 - 14
221(chain C and (resid -1 through 14 or resid 16...C16 - 21
231(chain C and (resid -1 through 14 or resid 16...C23 - 24
241(chain C and (resid -1 through 14 or resid 16...C26 - 27
251(chain C and (resid -1 through 14 or resid 16...C67
261(chain C and (resid -1 through 14 or resid 16...C-1 - 213
271(chain C and (resid -1 through 14 or resid 16...C-1 - 213
281(chain C and (resid -1 through 14 or resid 16...C-1 - 213
291(chain C and (resid -1 through 14 or resid 16...C-1 - 213
2101(chain C and (resid -1 through 14 or resid 16...C-1 - 213
311(chain E and (resid -1 through 14 or resid 16...E-1 - 14
321(chain E and (resid -1 through 14 or resid 16...E16 - 21
331(chain E and (resid -1 through 14 or resid 16...E23 - 24
341(chain E and (resid -1 through 14 or resid 16...E-1 - 213
351(chain E and (resid -1 through 14 or resid 16...E-1 - 213
361(chain E and (resid -1 through 14 or resid 16...E63 - 69
371(chain E and (resid -1 through 14 or resid 16...E71 - 106
381(chain E and (resid -1 through 14 or resid 16...E0
391(chain E and (resid -1 through 14 or resid 16...E-1 - 213
3101(chain E and (resid -1 through 14 or resid 16...E-1 - 213
3111(chain E and (resid -1 through 14 or resid 16...E-1 - 213
3121(chain E and (resid -1 through 14 or resid 16...E-1 - 213
3131(chain E and (resid -1 through 14 or resid 16...E-1 - 213
112(chain B and (resid 2 through 26 or resid 30...B2 - 26
122(chain B and (resid 2 through 26 or resid 30...B30 - 61
132(chain B and (resid 2 through 26 or resid 30...B63 - 81
142(chain B and (resid 2 through 26 or resid 30...B0
152(chain B and (resid 2 through 26 or resid 30...B90 - 100
162(chain B and (resid 2 through 26 or resid 30...B0
172(chain B and (resid 2 through 26 or resid 30...B1 - 216
182(chain B and (resid 2 through 26 or resid 30...B137 - 156
192(chain B and (resid 2 through 26 or resid 30...B192 - 194
1102(chain B and (resid 2 through 26 or resid 30...B196 - 215
212(chain D and (resid 2 through 26 or resid 30...D2 - 26
222(chain D and (resid 2 through 26 or resid 30...D30 - 61
232(chain D and (resid 2 through 26 or resid 30...D85
242(chain D and (resid 2 through 26 or resid 30...D90 - 100
252(chain D and (resid 2 through 26 or resid 30...D119 - 129
262(chain D and (resid 2 through 26 or resid 30...D119 - 129
272(chain D and (resid 2 through 26 or resid 30...D137 - 190
282(chain D and (resid 2 through 26 or resid 30...D192 - 194
292(chain D and (resid 2 through 26 or resid 30...D215
2102(chain D and (resid 2 through 26 or resid 30...D1 - 215
2112(chain D and (resid 2 through 26 or resid 30...D1 - 215
2122(chain D and (resid 2 through 26 or resid 30...D1 - 215
2132(chain D and (resid 2 through 26 or resid 30...D1 - 215
2142(chain D and (resid 2 through 26 or resid 30...D1 - 215
2152(chain D and (resid 2 through 26 or resid 30...D1 - 215
2162(chain D and (resid 2 through 26 or resid 30...D1 - 215
2172(chain D and (resid 2 through 26 or resid 30...D1 - 215
312(chain F and (resid 2 through 26 or resid 30...F2 - 26
322(chain F and (resid 2 through 26 or resid 30...F30 - 61
332(chain F and (resid 2 through 26 or resid 30...F63 - 81
342(chain F and (resid 2 through 26 or resid 30...F83
352(chain F and (resid 2 through 26 or resid 30...F90 - 100
362(chain F and (resid 2 through 26 or resid 30...F1 - 215
372(chain F and (resid 2 through 26 or resid 30...F1 - 215
382(chain F and (resid 2 through 26 or resid 30...F137 - 156
392(chain F and (resid 2 through 26 or resid 30...F1 - 215
3102(chain F and (resid 2 through 26 or resid 30...F215 - 4
3112(chain F and (resid 2 through 26 or resid 30...F215 - 4
3122(chain F and (resid 2 through 26 or resid 30...F215
3132(chain F and (resid 2 through 26 or resid 30...F1 - 215
3142(chain F and (resid 2 through 26 or resid 30...F1 - 215
3152(chain F and (resid 2 through 26 or resid 30...F1 - 215
3162(chain F and (resid 2 through 26 or resid 30...F1 - 215
3172(chain F and (resid 2 through 26 or resid 30...F1 - 215

NCS ensembles :
ID
1
2

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Components

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Antibody , 2 types, 6 molecules ACEBDF

#1: Antibody Antibody Fab fragment light chain


Mass: 24128.709 Da / Num. of mol.: 3 / Source method: isolated from a natural source / Source: (natural) Mus musculus (house mouse)
#2: Antibody Antibody Fab fragment heavy chain


Mass: 23473.174 Da / Num. of mol.: 3 / Source method: isolated from a natural source / Source: (natural) Mus musculus (house mouse)

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Non-polymers , 8 types, 75 molecules

#3: Chemical ChemComp-GFN / 1-cyclopropyl-6-fluoro-8-methoxy-7-[(3S)-3-methylpiperazin-1-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid / Gatifloxacin


Mass: 375.394 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C19H22FN3O4 / Feature type: SUBJECT OF INVESTIGATION / Comment: antibiotic*YM
#4: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C2H6O2
#5: Chemical
ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Na
#6: Chemical
ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: SO4
#7: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C3H8O3
#8: Chemical ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Cl
#9: Chemical ChemComp-CIT / CITRIC ACID


Mass: 192.124 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C6H8O7
#10: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 45 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY

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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: 2.99 Å3/Da / Density % sol: 58.8 %
Crystal growTemperature: 293.15 K / Method: vapor diffusion, sitting drop
Details: 0.1 M sodium acetate pH 4.9, 0.2 M sodium chloride, 1.4 M ammonium sulfate

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Data collection

DiffractionMean temperature: 80 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SSRF / Beamline: BL19U1 / Wavelength: 0.9785 Å
DetectorType: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Jun 3, 2019
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9785 Å / Relative weight: 1
ReflectionResolution: 2.6→48.55 Å / Num. obs: 53623 / % possible obs: 100 % / Redundancy: 26.4 % / Biso Wilson estimate: 70.72 Å2 / CC1/2: 1 / Rmerge(I) obs: 0.102 / Rpim(I) all: 0.028 / Rrim(I) all: 0.106 / Χ2: 1.14 / Net I/σ(I): 29.2
Reflection shellResolution: 2.6→2.68 Å / Mean I/σ(I) obs: 2.2 / Num. unique obs: 4571 / CC1/2: 0.715 / Χ2: 0.9

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Processing

Software
NameVersionClassification
PHENIX1.19_4092refinement
Aimlessdata scaling
PDB_EXTRACT3.27data extraction
XDSdata reduction
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 1EGJ

1egj


Resolution: 2.6→44.64 Å / SU ML: 0.36 / Cross valid method: THROUGHOUT / σ(F): 0.56 / Phase error: 25.78 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2348 2700 5.03 %
Rwork0.2 96412 -
obs0.2018 53536 99.93 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 176.48 Å2 / Biso mean: 85.2261 Å2 / Biso min: 33.53 Å2
Refinement stepCycle: final / Resolution: 2.6→44.64 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms9426 0 182 45 9653
Biso mean--76.59 68.83 -
Num. residues----1229
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDRmsType
11A1840X-RAY DIFFRACTION16.924TORSIONAL
12C1840X-RAY DIFFRACTION16.924TORSIONAL
13E1840X-RAY DIFFRACTION16.924TORSIONAL
21B2513X-RAY DIFFRACTION16.924TORSIONAL
22D2513X-RAY DIFFRACTION16.924TORSIONAL
23F2513X-RAY DIFFRACTION16.924TORSIONAL
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 (%)
2.6-2.630.35931840.333932043388100
2.63-2.660.29691660.316632213387100
2.66-2.690.36851620.311531943356100
2.69-2.730.36751580.302832513409100
2.73-2.760.34081800.285132153395100
2.76-2.80.30631710.27232193390100
2.8-2.840.31731680.267631893357100
2.84-2.880.29051580.263532423400100
2.88-2.930.3061700.271431813351100
2.93-2.980.31541670.264532383405100
2.98-3.030.28831710.286732333404100
3.03-3.080.36521720.270432053377100
3.08-3.140.27271530.253432633416100
3.14-3.210.3011720.234131883360100
3.21-3.280.27951580.232832383396100
3.28-3.350.261740.229132113385100
3.35-3.440.33271870.211731993386100
3.44-3.530.23531790.220831903369100
3.53-3.630.23621380.211932443382100
3.63-3.750.26731590.215732573416100
3.75-3.880.20291820.187232103392100
3.88-4.040.20081970.181631713368100
4.04-4.220.23871400.168532233363100
4.22-4.440.16191800.153132223402100
4.45-4.720.17671710.142432253396100
4.72-5.090.1851880.149531933381100
5.09-5.60.19211610.167332213382100
5.6-6.410.23771870.19331903377100
6.41-8.060.23011820.204932143396100
8.06-44.640.22311710.18513161333298
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)
12.7279-1.3919-1.1896.14031.1911.9728-0.1294-0.30540.35680.75010.15670.0469-0.44060.2454-0.03720.71370.043-0.08090.5812-0.06460.45146.1777-43.0133-29.5203
21.00080.87271.194.8265-2.54114.79070.51330.7964-0.5279-0.5727-0.6501-0.692-0.23250.6275-0.01030.54910.0595-0.00580.4967-0.07490.503249.5126-49.7638-41.6966
36.46-0.4047-1.15831.90693.35615.88520.93861.1291.21940.4304-0.19560.6115-1.4853-1.3456-0.71280.61510.17770.04150.4820.03830.565835.4052-42.8665-39.5704
42.50390.6988-1.11435.31880.58042.78420.1417-0.09210.4130.2902-0.1807-0.0149-0.6505-0.05370.10280.5810.0887-0.05610.42590.03610.352544.3937-45.573-36.4673
53.1506-0.2594-1.6637-0.0174-0.09112.0145-0.2944-1.34940.3030.50720.16290.50250.04640.11550.14551.01750.31410.25890.8212-0.12910.896417.884-41.7981-16.7462
62.64882.64440.83414.30620.24752.43771.2016-1.78381.50711.3344-0.03470.3949-1.5845-0.2212-1.3241.57560.11920.50711.855-0.24681.117313.3588-45.2236-1.5547
73.83061.9664-2.25111.7458-1.0964.0797-0.1707-0.4715-0.21930.50520.03110.41480.172-0.39690.26451.09190.32330.33721.0144-0.09191.036116.0236-47.0396-13.8969
86.31270.16110.02932.3095-0.37352.78060.0206-2.29531.04850.304-0.27940.4999-0.33130.44470.32011.39210.13170.40021.4137-0.33491.205311.7681-38.1178-5.8305
93.60943.5461-4.40376.4168-5.71229.7655-0.03280.5917-0.34610.28190.43261.0459-0.2081-0.9545-0.3450.39680.04220.00780.5833-0.01090.881125.4293-64.4599-40.237
108.98370.9256-1.57979.57590.34696.082-0.14530.52210.0829-0.4178-0.01910.6543-0.4014-0.69110.15090.32970.0916-0.0560.3248-0.03190.422236.0986-59.3452-42.8769
115.096-0.04641.34655.7815-0.77436.98010.15690.4138-0.8707-0.5609-0.04880.24580.58890.5249-0.13950.520.1023-0.00220.4286-0.0680.617542.8214-67.5072-43.0713
125.0454-1.00240.77977.2003-2.01152.1935-0.13610.7521-0.7685-1.0531-0.2412-0.11751.7065-0.33680.39570.5083-0.01120.06660.5932-0.14590.70132.4527-69.283-45.4189
134.38110.2479-3.05274.4174-1.31083.7078-0.06390.2435-0.23870.13820.16090.64720.0379-0.2821-0.09730.46520.0509-0.04770.4836-0.09020.549333.0655-59.7067-39.4839
145.0093-0.09890.0965-0.0303-0.2221.9291-0.5654-0.3883-0.04811.06470.45311.0591-0.1805-0.17810.09190.89110.26980.36480.75890.15640.878210.176-53.4255-22.3623
153.1124-0.6485-0.02531.40190.3342.8483-0.2279-0.2116-0.1363-0.17420.16560.3749-0.2075-0.03250.06581.03340.11360.30890.5456-0.00050.961711.9239-49.9328-26.7029
165.1657-0.4565-0.011.89891.45463.1515-0.1056-0.6924-0.18050.09090.17770.7556-0.45890.5011-0.11290.92880.22330.25240.665-0.10030.916715.4764-48.3092-23.7459
173.49510.4165-0.80770.2194-0.09842.5853-0.3160.11860.389-0.30440.14950.308-0.1681-0.02430.11320.95680.17560.08760.6874-0.10220.92724.1847-46.9606-29.3431
186.46963.4117-0.75942.18961.42023.77340.2844-0.4081-0.67280.4583-0.2598-0.29970.56310.3061-0.13580.52220.08390.01880.42080.03240.499236.38616.8042-3.9358
195.1942-2.2394-2.7621.5588-0.53475.48980.0231-0.57020.9524-0.00610.0285-0.1218-0.83630.7801-0.11830.5771-0.03010.03760.3799-0.01540.51732.450820.4212-2.7894
203.0771-0.30942.30657.82122.49314.4022-0.1907-0.0815-0.4620.3348-0.35531.45161.5511-0.90630.59460.5805-0.08390.02690.4146-0.01060.518821.80319.5396-8.4961
213.9671.452-1.66172.6612-1.8164.80740.1335-0.4366-0.28781.08-0.30380.38860.38140.2160.09240.6150.05890.07280.39770.04340.434829.74048.6435-3.0435
221.00660.07131.21125.47261.54862.26010.10770.3197-0.4175-0.40810.2290.31840.65470.2142-0.29350.6511-0.0630.04290.4418-0.05720.559129.8801-2.9976-22.4428
231.9656-0.2204-0.86093.60761.68746.6711-0.3456-0.0477-0.1482-0.50310.05750.2319-0.23650.80490.37681.01340.05730.09940.4829-0.06150.678934.8944-16.0376-29.0172
242.0941.04190.96173.159-0.28153.96450.09330.3502-0.0731-1.01510.13050.09540.11830.7255-0.23211.08260.081-0.02320.4881-0.08270.669233.1369-13.5634-32.1723
255.9423-0.7794-2.43145.8838-1.94943.8356-0.3631-0.18570.01960.30980.00510.26180.9995-0.0170.40891.20430.0285-0.05480.4143-0.10610.764533.6492-24.365-28.5287
264.77610.87240.90135.52540.38249.5969-0.03970.16780.1393-0.3534-0.04660.4179-0.4121-0.30290.06840.4274-0.0234-0.00950.27360.02210.285126.032523.8876-22.4871
271.86660.12980.37334.57631.81313.24710.00390.1766-0.5058-0.831-0.04190.73480.392-0.33960.07340.730.0036-0.1760.48050.02150.61821.65692.8471-31.4339
284.0721.45030.17472.1298-1.56131.9311-0.0488-0.26381.26510.72370.2923-0.5283-0.7122-0.1134-0.04051.28690.3084-0.30040.7724-0.36871.179152.4108-27.1588-6.4064
294.41340.8167-2.74891.9451-1.8923.08310.0666-0.72320.5605-0.1093-0.14850.2199-0.1833-0.1657-0.0130.95730.2144-0.23190.7814-0.38760.876155.6896-39.0546-5.227
301.25073.4112-0.27318.595-0.74141.3921-0.2791-0.9798-0.44961.0171-0.5652-0.5368-1.0588-0.61740.63651.2417-0.0942-0.08791.31-0.33671.238857.214-37.07147.0177
312.7657-0.5022-0.93684.47760.22184.1089-0.1792-0.53331.03210.4738-0.04990.211-0.5802-0.36240.20991.00750.2683-0.36030.8391-0.40190.870955.2173-32.8172-5.3956
323.28980.372-0.81771.5901-1.39881.2305-0.0678-0.0341.5586-0.09380.3639-0.4485-0.69620.0422-0.18341.4375-0.2051-0.04830.5968-0.21631.86281.4589-15.3248-17.4685
330.5522-0.5454-1.37910.56791.16693.77360.26530.06511.3887-1.2591.1165-0.1304-1.82390.9879-1.01612.0695-0.93060.602-0.065-0.14433.088390.7838-6.5837-23.6678
342.73880.8731-1.35443.2167-5.18739.3062-0.2613-0.10720.21360.09080.0098-0.2878-0.8038-0.03730.29960.7584-0.0475-0.12560.4952-0.09080.639873.2779-48.2772-17.7754
357.2057-0.6896-0.19513.69120.79544.6849-0.4066-0.82670.89060.19060.4124-0.4398-0.9373-0.2184-0.00420.7290.0392-0.12280.6077-0.21140.539764.575-47.3293-10.8498
362.84330.7729-0.60865.4505-0.3862.0607-0.3429-0.02770.2861-0.40720.10860.3318-0.5192-0.65330.23180.78480.0251-0.16410.567-0.11280.425857.3349-51.6528-16.6203
374.57371.1188-0.63240.68741.02524.7102-0.51240.2760.3833-0.43790.23280.0516-0.738-0.35350.2570.7615-0.0787-0.11470.3625-0.04750.419666.392-52.0557-21.4244
383.72851.40760.20851.9972-0.02751.0265-0.4157-0.34240.5353-0.2246-0.0177-0.1392-0.4560.19080.26750.81840.0183-0.19090.4292-0.10.656169.633-43.6537-14.852
398.1387-0.48-3.42094.6571-3.05793.7531-0.9851-1.77070.4084-0.2635-0.206-0.3051-1.52450.6771.33251.2196-0.1828-0.37410.8116-0.01121.552693.1472-18.0831-13.9923
403.2964-0.6095-0.77351.9379-1.39491.4061-0.5653-0.56970.8140.01240.9261-0.3581-1.08750.1038-0.7531.4532-0.2069-0.33740.6484-0.18351.579188.2091-23.0628-15.5741
416.56750.85911.35625.79962.02053.909-0.2296-1.13621.70420.67930.3386-0.1067-0.42050.01790.01451.0519-0.1287-0.1180.7168-0.23021.082985.1967-31.7341-12.0096
423.3761-0.72390.52192.39620.67937.29460.1325-0.0851.2244-0.02950.04330.4155-0.66640.5047-0.24121.1083-0.146-0.2140.5717-0.1451.543679.0946-25.3889-20.7309
433.281-0.2152-1.10791.2762-0.79180.94180.0582-0.83531.4187-0.39110.14740.2572-0.60510.1368-0.25151.4-0.3054-0.04570.6953-0.35181.480484.7703-24.1698-14.9638
443.21720.9881-1.21774.61111.07753.63850.3891-0.82950.68490.9790.2826-0.57430.12390.7059-0.55171.0505-0.1068-0.20670.7271-0.24041.158694.1665-28.9485-12.0584
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid -1 through 23 )A-1 - 23
2X-RAY DIFFRACTION2chain 'A' and (resid 24 through 40 )A24 - 40
3X-RAY DIFFRACTION3chain 'A' and (resid 41 through 63 )A41 - 63
4X-RAY DIFFRACTION4chain 'A' and (resid 64 through 103 )A64 - 103
5X-RAY DIFFRACTION5chain 'A' and (resid 104 through 147 )A104 - 147
6X-RAY DIFFRACTION6chain 'A' and (resid 148 through 157 )A148 - 157
7X-RAY DIFFRACTION7chain 'A' and (resid 158 through 190 )A158 - 190
8X-RAY DIFFRACTION8chain 'A' and (resid 191 through 213 )A191 - 213
9X-RAY DIFFRACTION9chain 'B' and (resid 1 through 23 )B1 - 23
10X-RAY DIFFRACTION10chain 'B' and (resid 24 through 52 )B24 - 52
11X-RAY DIFFRACTION11chain 'B' and (resid 53 through 64 )B53 - 64
12X-RAY DIFFRACTION12chain 'B' and (resid 65 through 83 )B65 - 83
13X-RAY DIFFRACTION13chain 'B' and (resid 84 through 112 )B84 - 112
14X-RAY DIFFRACTION14chain 'B' and (resid 113 through 137 )B113 - 137
15X-RAY DIFFRACTION15chain 'B' and (resid 138 through 160 )B138 - 160
16X-RAY DIFFRACTION16chain 'B' and (resid 161 through 187 )B161 - 187
17X-RAY DIFFRACTION17chain 'B' and (resid 188 through 216 )B188 - 216
18X-RAY DIFFRACTION18chain 'C' and (resid -1 through 23 )C-1 - 23
19X-RAY DIFFRACTION19chain 'C' and (resid 24 through 40 )C24 - 40
20X-RAY DIFFRACTION20chain 'C' and (resid 41 through 63 )C41 - 63
21X-RAY DIFFRACTION21chain 'C' and (resid 64 through 93 )C64 - 93
22X-RAY DIFFRACTION22chain 'C' and (resid 94 through 130 )C94 - 130
23X-RAY DIFFRACTION23chain 'C' and (resid 131 through 157 )C131 - 157
24X-RAY DIFFRACTION24chain 'C' and (resid 158 through 199 )C158 - 199
25X-RAY DIFFRACTION25chain 'C' and (resid 200 through 213 )C200 - 213
26X-RAY DIFFRACTION26chain 'D' and (resid 1 through 73 )D1 - 73
27X-RAY DIFFRACTION27chain 'D' and (resid 74 through 215 )D74 - 215
28X-RAY DIFFRACTION28chain 'E' and (resid -1 through 23 )E-1 - 23
29X-RAY DIFFRACTION29chain 'E' and (resid 24 through 50 )E24 - 50
30X-RAY DIFFRACTION30chain 'E' and (resid 51 through 66 )E51 - 66
31X-RAY DIFFRACTION31chain 'E' and (resid 67 through 109 )E67 - 109
32X-RAY DIFFRACTION32chain 'E' and (resid 110 through 188 )E110 - 188
33X-RAY DIFFRACTION33chain 'E' and (resid 189 through 213 )E189 - 213
34X-RAY DIFFRACTION34chain 'F' and (resid 1 through 23 )F1 - 23
35X-RAY DIFFRACTION35chain 'F' and (resid 24 through 44 )F24 - 44
36X-RAY DIFFRACTION36chain 'F' and (resid 45 through 64 )F45 - 64
37X-RAY DIFFRACTION37chain 'F' and (resid 65 through 91 )F65 - 91
38X-RAY DIFFRACTION38chain 'F' and (resid 92 through 122 )F92 - 122
39X-RAY DIFFRACTION39chain 'F' and (resid 123 through 137 )F123 - 137
40X-RAY DIFFRACTION40chain 'F' and (resid 138 through 148 )F138 - 148
41X-RAY DIFFRACTION41chain 'F' and (resid 149 through 165 )F149 - 165
42X-RAY DIFFRACTION42chain 'F' and (resid 166 through 176 )F166 - 176
43X-RAY DIFFRACTION43chain 'F' and (resid 177 through 187 )F177 - 187
44X-RAY DIFFRACTION44chain 'F' and (resid 188 through 215 )F188 - 215

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