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- PDB-9bif: Fab B11-OspCA complex -

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Basic information

Entry
Database: PDB / ID: 9bif
TitleFab B11-OspCA complex
Components
  • Outer surface protein C
  • VH-CH1 domain of B11 Fab
  • VH-VL domain of B11 Fab
KeywordsIMMUNE SYSTEM / anti-OspCA monoclonal antibody
Function / homologyexternal side of cell outer membrane / Lipoprotein, OspC-type / Outer surface protein C-like superfamily / Lipoprotein / Prokaryotic membrane lipoprotein lipid attachment site profile. / cell surface / membrane / PRASEODYMIUM ION / Outer surface protein C
Function and homology information
Biological speciesHomo sapiens (human)
Borreliella burgdorferi B31 (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.09 Å
AuthorsRudolph, M.J. / Mantis, N.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)75N93019C00040 United States
CitationJournal: J Immunol. / Year: 2024
Title: Structure of a Human Monoclonal Antibody in Complex with Outer Surface Protein C of the Lyme Disease Spirochete, Borreliella burgdorferi.
Authors: Rudolph, M.J. / Chen, Y. / Vorauer, C. / Vance, D.J. / Piazza, C.L. / Willsey, G.G. / McCarthy, K. / Muriuki, B. / Cavacini, L.A. / Guttman, M. / Mantis, N.J.
History
DepositionApr 23, 2024Deposition site: RCSB / Processing site: RCSB
Revision 1.0Nov 20, 2024Provider: repository / Type: Initial release

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
H: VH-CH1 domain of B11 Fab
L: VH-VL domain of B11 Fab
A: Outer surface protein C
B: Outer surface protein C
C: VH-CH1 domain of B11 Fab
D: VH-VL domain of B11 Fab
G: VH-CH1 domain of B11 Fab
I: VH-VL domain of B11 Fab
E: Outer surface protein C
F: Outer surface protein C
J: VH-CH1 domain of B11 Fab
K: VH-VL domain of B11 Fab
O: VH-CH1 domain of B11 Fab
P: VH-VL domain of B11 Fab
M: Outer surface protein C
N: Outer surface protein C
Q: VH-CH1 domain of B11 Fab
R: VH-VL domain of B11 Fab
U: VH-CH1 domain of B11 Fab
V: VH-VL domain of B11 Fab
S: Outer surface protein C
T: Outer surface protein C
W: VH-CH1 domain of B11 Fab
X: VH-VL domain of B11 Fab
hetero molecules


Theoretical massNumber of molelcules
Total (without water)523,98238
Polymers522,64224
Non-polymers1,34014
Water3,963220
1
H: VH-CH1 domain of B11 Fab
L: VH-VL domain of B11 Fab
A: Outer surface protein C
B: Outer surface protein C
C: VH-CH1 domain of B11 Fab
D: VH-VL domain of B11 Fab
hetero molecules


Theoretical massNumber of molelcules
Total (without water)130,9789
Polymers130,6616
Non-polymers3173
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area16630 Å2
ΔGint-136 kcal/mol
Surface area48490 Å2
MethodPISA
2
G: VH-CH1 domain of B11 Fab
I: VH-VL domain of B11 Fab
E: Outer surface protein C
F: Outer surface protein C
J: VH-CH1 domain of B11 Fab
K: VH-VL domain of B11 Fab
hetero molecules


Theoretical massNumber of molelcules
Total (without water)130,9428
Polymers130,6616
Non-polymers2822
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area16870 Å2
ΔGint-123 kcal/mol
Surface area48060 Å2
MethodPISA
3
O: VH-CH1 domain of B11 Fab
P: VH-VL domain of B11 Fab
M: Outer surface protein C
N: Outer surface protein C
Q: VH-CH1 domain of B11 Fab
R: VH-VL domain of B11 Fab
hetero molecules


Theoretical massNumber of molelcules
Total (without water)130,9789
Polymers130,6616
Non-polymers3173
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area16800 Å2
ΔGint-132 kcal/mol
Surface area48180 Å2
MethodPISA
4
U: VH-CH1 domain of B11 Fab
V: VH-VL domain of B11 Fab
S: Outer surface protein C
T: Outer surface protein C
W: VH-CH1 domain of B11 Fab
X: VH-VL domain of B11 Fab
hetero molecules


Theoretical massNumber of molelcules
Total (without water)131,08412
Polymers130,6616
Non-polymers4246
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area16780 Å2
ΔGint-169 kcal/mol
Surface area48470 Å2
MethodPISA
Unit cell
Length a, b, c (Å)96.737, 97.294, 168.343
Angle α, β, γ (deg.)97.60, 90.27, 106.21
Int Tables number1
Space group name H-MP1

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Components

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Protein , 1 types, 8 molecules ABEFMNST

#3: Protein
Outer surface protein C / PC


Mass: 17528.031 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Borreliella burgdorferi B31 (bacteria) / Gene: ospC, BB_B19 / Production host: Escherichia coli (E. coli) / References: UniProt: Q07337

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Antibody , 2 types, 16 molecules HCGJOQUWLDIKPRVX

#1: Antibody
VH-CH1 domain of B11 Fab


Mass: 24161.068 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
#2: Antibody
VH-VL domain of B11 Fab


Mass: 23641.191 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)

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Non-polymers , 3 types, 234 molecules

#4: Chemical
ChemComp-PR / PRASEODYMIUM ION


Mass: 140.908 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Pr
#5: Chemical
ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Cl
#6: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 220 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestN
Has protein modificationY

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 2.88 Å3/Da / Density % sol: 57.33 %
Crystal growTemperature: 295 K / Method: vapor diffusion, sitting drop
Details: 100 mM sodium HEPES [pH 6.5], 18.6% PEG 6K, and 6.6 mM prasseodymium acetate

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 24-ID-E / Wavelength: 0.979 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Dec 4, 2022
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.979 Å / Relative weight: 1
ReflectionResolution: 3.09→50 Å / Num. obs: 96279 / % possible obs: 90.8 % / Redundancy: 3.1 % / CC1/2: 0.75 / Net I/σ(I): 7.6
Reflection shellResolution: 3.09→3.15 Å / Num. unique obs: 9069 / CC1/2: 0.51

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Processing

Software
NameVersionClassification
PHENIX(1.20.1_4487: ???)refinement
HKL-2000data scaling
HKL-2000data reduction
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 3.09→48.62 Å / SU ML: 0.51 / Cross valid method: FREE R-VALUE / σ(F): 1.93 / Phase error: 32.7 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.295 4723 4.91 %
Rwork0.2398 --
obs0.2425 96238 90 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 3.09→48.62 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms35347 0 14 220 35581
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00435994
X-RAY DIFFRACTIONf_angle_d0.96848802
X-RAY DIFFRACTIONf_dihedral_angle_d7.3414930
X-RAY DIFFRACTIONf_chiral_restr0.0525664
X-RAY DIFFRACTIONf_plane_restr0.0066203
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.09-3.130.4311200.31732359X-RAY DIFFRACTION68
3.13-3.160.33851660.29293021X-RAY DIFFRACTION91
3.16-3.20.34361530.27953012X-RAY DIFFRACTION89
3.2-3.240.33381530.28383042X-RAY DIFFRACTION88
3.24-3.280.31381230.28942739X-RAY DIFFRACTION82
3.28-3.330.36321410.28972717X-RAY DIFFRACTION79
3.33-3.380.38821490.29783107X-RAY DIFFRACTION92
3.38-3.430.34561760.28763210X-RAY DIFFRACTION95
3.43-3.480.3671560.26423262X-RAY DIFFRACTION95
3.48-3.540.32411840.26523190X-RAY DIFFRACTION95
3.54-3.60.34091840.2663222X-RAY DIFFRACTION95
3.6-3.660.28971510.25943177X-RAY DIFFRACTION94
3.66-3.730.30791740.25733249X-RAY DIFFRACTION95
3.73-3.810.32811900.24913132X-RAY DIFFRACTION94
3.81-3.890.31421540.25233217X-RAY DIFFRACTION94
3.89-3.980.32181650.25113100X-RAY DIFFRACTION93
3.98-4.080.32291680.23983089X-RAY DIFFRACTION92
4.08-4.190.26051590.23043161X-RAY DIFFRACTION92
4.19-4.320.26051640.21913050X-RAY DIFFRACTION90
4.32-4.460.25291810.20582956X-RAY DIFFRACTION88
4.46-4.620.26011660.212923X-RAY DIFFRACTION86
4.62-4.80.26091440.21242734X-RAY DIFFRACTION82
4.8-5.020.24541120.21292726X-RAY DIFFRACTION80
5.02-5.280.27851520.2233158X-RAY DIFFRACTION93
5.28-5.610.2871430.2293239X-RAY DIFFRACTION95
5.61-6.050.26761570.23293252X-RAY DIFFRACTION95
6.05-6.650.28091980.23713135X-RAY DIFFRACTION94
6.65-7.610.30451600.23423174X-RAY DIFFRACTION93
7.61-9.580.23691320.20022932X-RAY DIFFRACTION85
9.58-48.620.23441480.20393230X-RAY DIFFRACTION95
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)
10.3108-0.290.22590.7906-0.08540.1949-0.4727-0.33680.0672-0.1966-0.16730.1419-0.2039-0.6623-0.07460.54870.1148-0.22951.50080.33230.562619.6915-53.592618.4672
20.7517-0.19990.57560.54420.03220.5653-0.1835-0.3723-0.1204-0.05450.04820.0019-0.01160.4010.12390.21110.0261-0.25951.49670.28980.17218.2795-47.761426.9461
33.5986-2.0917-0.38861.19820.21790.0474-0.2736-0.7966-1.24630.08280.07150.36530.33670.2015-0.25590.37270.0981-0.12641.46970.47710.5692.4237-56.624548.8622
42.1741.3474-2.58972.8134-0.91393.33410.223-0.57421.6644-0.0533-0.0397-0.0266-1.11410.4863-0.29130.4835-0.1145-0.11040.67840.02570.68594.3301-27.953726.5238
53.5449-2.25551.02551.95880.61683.3586-0.04410.18560.4625-0.19510.25390.217-0.84680.6375-0.00540.3577-0.2856-0.22780.81980.14840.46254.99-33.938616.9076
64.245-1.0875-2.21111.7930.59171.1514-0.04030.05110.17430.0383-0.01160.1658-0.68081.02840.08080.351-0.1929-0.02570.85710.13790.3374.466-34.988125.8833
74.3066-2.91214.55392.8722-2.89076.6037-0.1956-0.97340.24120.50270.2373-0.595-0.5140.60250.16850.44960.1328-0.0481.5327-0.01940.49115.5678-41.818356.1913
84.77432.01592.64693.075-1.68044.99150.5550.3736-1.2172-0.37350.05260.06910.54120.6188-0.490.40210.2392-0.1840.7815-0.12790.6804-5.4749-42.090240.0433
90.6785-1.1025-0.36011.91210.41110.4177-0.5924-0.5266-0.12350.49860.5434-0.1565-0.61260.91440.02080.6496-0.00490.00482.20160.03180.4775.2809-39.59662.1085
105.3941-2.0134-1.37942.27241.15171.7785-0.0539-0.5129-0.04470.03470.0294-0.0913-0.58240.7588-0.00840.5277-0.0994-0.1250.92890.13320.32216.3242-50.5858-7.0906
119.5251-0.2153-2.71992.2310.20156.75780.3551-0.8648-0.6961-0.2148-0.091-0.05150.41260.6728-0.28390.6213-0.0124-0.16550.7740.10240.354130.7473-59.6446-8.1799
127.7903-2.28820.89263.10940.18121.65210.6499-0.0138-1.3983-0.3003-0.5412-0.04630.20650.6532-0.12930.60170.0766-0.16741.16710.30680.579724.6736-69.7797-9.0922
132.6663-0.178-1.26394.66511.12562.67850.78880.0039-0.6825-0.7776-0.75230.7462-0.0059-0.32480.01750.49290.1029-0.17560.92390.01650.368313.6263-56.7858-14.3152
141.4752-0.7006-0.90463.07951.34120.94480.18750.25070.1937-0.52720.04820.47970.1283-0.3912-0.11420.5459-0.074-0.30481.10180.21030.31220.9153-44.1791-5.1996
152.666-0.1747-0.71321.40951.34721.390.17920.0019-0.24390.186-0.1241-0.2838-0.21230.7126-0.08080.4452-0.0287-0.0351.27180.12820.36834.7763-50.1591-5.8196
164.6760.7545-3.665.16171.62814.40490.1058-0.0335-0.1172-0.14530.2531-0.32450.34061.2347-0.3731.0117-0.5376-0.05981.7593-0.01790.573250.1109-52.711-5.9096
170.5776-0.10050.59630.9793-0.47411.6891-0.378-0.17890.12270.37920.2711-0.4014-0.02690.680.1170.368-0.13-0.16121.36620.12080.283133.8784-45.80951.2344
181.63190.54071.91642.60380.04432.39440.25020.24340.15150.0205-0.19632.6883-0.1463-1.8315-0.0470.6720.1269-0.14061.7767-0.43241.61623.3525-28.71461.6386
192.0768-0.40030.35532.5323-0.59043.18870.1074-0.6827-0.1518-0.2079-0.38590.2048-0.8370.37580.34650.5052-0.1139-0.16611.08060.05860.559722.4273-46.1709-30.5216
201.24070.49240.2282.1874-1.0542.60890.24970.3381-0.3075-0.1579-0.2729-0.16660.11270.6057-0.00740.51160.0926-0.17810.86910.10330.331916.5535-49.6931-34.1433
212.177-0.88320.33373.1025-0.56433.1917-0.33360.01320.28950.18750.1856-0.4449-0.40630.93220.13380.5354-0.1451-0.09850.6945-0.09820.348817.7271-29.2628-62.8363
223.301-0.4481.72582.8307-1.96364.3392-0.0482-0.7857-0.17330.0660.15110.4526-0.2305-0.0226-0.06230.503-0.0123-0.09090.7928-0.05940.2655-2.1058-37.4743-30.3574
230.9288-0.71161.05251.7472-2.23814.1890.1919-0.3936-0.08670.1646-0.06290.0441-0.07660.423-0.07290.5376-0.154-0.15570.6660.0270.32040.3396-36.5154-36.5538
244.1867-2.2893-1.24023.5230.79455.51080.12390.1728-0.0564-0.4526-0.1152-0.22270.21070.2244-0.01140.5963-0.1638-0.12510.37970.03530.28633.1113-34.9356-67.8168
250.08290.5584-0.44297.3014-6.33995.52930.32840.16290.15790.50540.27660.5592-0.1243-0.5434-0.45480.6343-0.0234-0.0121.27010.43390.53446.8763-63.083795.0112
269.4059-2.08641.00923.218-0.30851.3545-0.0531.4747-0.2667-0.0472-0.5768-0.812-0.5596-0.0510.54630.31010.0369-0.1741.1270.07570.613449.392-59.692681.7652
273.43020.07531.63773.91190.66735.59760.2028-0.4815-0.45270.2038-0.21210.2580.2323-0.26550.03780.2954-0.0361-0.09270.75130.07380.269954.0437-67.344888.6307
281.17810.25-0.13961.2024-1.16643.82690.0521-0.25530.1710.2990.0770.4142-0.2762-1.3453-0.11420.41110.03160.04560.90510.22810.609853.4984-54.5247118.0643
291.55580.37680.45991.54130.45973.18830.00050.1975-0.1365-0.22640.01560.0783-0.38480.2832-0.00590.37310.0324-0.10740.41990.14790.344170.5203-54.52597.0503
306.14943.0823-1.34745.4280.19414.54790.0327-0.183-0.15070.5250.05560.197-0.101-0.0911-0.13170.39740.0856-0.10560.47660.0580.266269.117-61.1409125.3823
315.2241.17650.04532.0612-0.21851.78030.45350.58640.01420.07160.14540.20010.3471-0.7203-0.57670.5848-0.0648-0.14331.0170.16190.246344.3358-64.847963.6275
323.68961.771.57917.0172-0.17025.2855-0.60350.8096-0.6969-1.06910.6354-0.79330.50080.0533-0.09970.59850.01890.00440.9068-0.13280.336357.1129-73.912158.3579
336.12771.04563.96180.60990.82042.6099-0.15580.3326-0.7644-0.03170.48780.12570.7211-0.8216-0.20150.557-0.2329-0.08091.1857-0.07210.688238.2263-80.96766.3968
344.2706-0.24010.22377.09341.45430.33970.58770.252-0.41741.2218-0.0606-1.96170.30850.4553-0.53180.5430.001-0.22120.93990.06740.562261.5097-62.569168.929
352.48851.56490.6113.2780.13111.54080.24290.32860.19130.39370.2724-0.09110.0885-0.0466-0.09920.3920.1529-0.08940.87190.05080.408949.5959-53.44363.9131
362.90320.13480.15472.1581-0.77951.59640.03360.738-0.4701-0.4315-0.03440.31810.9186-0.6696-0.19970.9423-0.1434-0.05641.1298-0.02590.460833.7786-76.114951.8565
3720.07281.01450.8106-0.87111.7245-0.0399-0.60060.22190.33460.02030.0297-0.0715-0.2290.30480.34180.161-0.16281.19670.15370.268136.4932-51.771567.8447
380.74380.16510.69640.5250.30531.2544-0.0526-0.0251-0.00210.1840.4190.10830.1227-0.23420.22950.48110.0219-0.38751.45110.41010.345736.8686-52.994158.136
390.06360.1911-0.10251.86191.08591.69620.60140.0439-0.13390.2330.23540.61390.19890.3279-0.56220.36430.25590.08251.280.00080.610650.4504-55.84831.7518
400.53390.88430.4642.38610.81530.40290.00980.2918-0.25610.12670.1409-0.4450.0294-0.3402-0.34990.4792-0.1189-0.16641.2260.09170.410951.3778-55.733645.9218
411.29060.45750.90322.47340.30132.3388-0.0420.30940.0982-0.01260.30620.0163-0.0326-0.5465-0.29680.38940.1172-0.06531.25950.22350.286146.4334-47.44940.5474
420.1711-0.0697-0.16550.0709-0.08960.71020.20170.5227-0.1308-0.04590.1424-0.08440.262-0.1993-0.0880.15330.0605-0.39921.5760.07760.255551.9902-49.980334.0175
432.84841.29681.23852.56270.1610.6268-0.08880.9961-0.5418-0.2890.2351-0.46730.4441-0.0415-0.35490.4711-0.1353-0.18971.6126-0.05810.452168.4404-50.59677.443
442.6494-0.6733-2.38324.654-0.43636.67490.29380.0290.75310.0525-0.25310.4645-0.9757-0.32150.1870.57160.1733-0.24490.88010.01030.464463.9129-31.295740.3705
454.19511.9525-0.45955.0243-0.47037.36270.1015-0.09110.31120.22630.5176-0.2649-0.0616-0.4686-0.38870.42240.101-0.11760.77310.06630.270168.0043-38.469245.2638
464.76911.5208-2.89541.3589-1.21884.0557-0.0118-0.13090.01090.25530.0005-0.049-0.7023-0.22260.04630.35570.1202-0.07990.71080.0480.468566.1825-36.26936.2541
473.59110.48644.65781.281.04176.1941-0.24320.76410.3535-0.22980.41950.2329-0.4912-0.74320.05060.4340.04020.03981.40260.18130.40665.2117-35.30474.9955
482.77961.34623.68933.21831.49984.9583-0.04971.13060.1988-0.4549-0.1049-0.0716-0.4808-0.53610.02040.51210.1727-0.1191.48320.19690.631668.0607-33.68684.5575
495.037-2.20592.71921.2609-1.14053.7198-0.2227-0.09660.5750.36570.178-0.3364-1.2055-0.02620.00171.3549-0.3712-0.04610.71680.03270.6088-2.7346-90.089240.6423
504.38650.4909-0.0042.988-1.47163.9124-0.4181-0.2009-0.1866-0.37430.1253-0.52360.5844-0.85870.25890.7592-0.10740.1120.92370.21810.42454.6093-90.269450.4091
514.18360.0183-0.9210.10980.57233.293-0.32160.24360.0056-0.86670.0186-0.3248-0.59060.38520.32631.0571-0.11530.10090.67990.13810.40213.9899-88.981248.1465
522.3899-2.61570.75546.6083-1.5152.7491-0.30620.8679-0.1152-0.77370.18670.343-0.6873-0.4676-0.02671.3659-0.09810.15071.56280.06090.4145-1.5229-87.614828.0758
535.0797-2.4843-0.05017.131-0.22110.0110.05321.2985-0.4337-1.1888-0.80590.0788-0.5585-0.92660.69851.3516-0.04720.07271.2268-0.07320.56285.9213-98.202312.9869
540.85910.220.95151.6642-1.46132.86060.70651.8436-0.2101-1.9064-0.0123-0.0402-1.1757-0.6011-0.68471.34530.23650.08981.7622-0.11450.7983-2.003-101.42548.7974
552.60640.98770.97592.361-0.35640.6370.32740.5166-0.1871-0.6142-0.2328-0.76210.00311.0958-0.14891.076-0.09080.41121.74610.0820.855725.6786-97.834442.9614
561.65021.3415-1.2961.7033-1.68781.6763-0.3382-0.0651-0.47430.14130.0619-0.30430.48871.23690.30391.0624-0.05370.27351.47740.07680.685720.7502-101.805842.9308
571.0746-0.9388-0.4971.94720.13021.48690.01190.43570.167-0.71970.0306-0.0473-0.3826-0.1101-0.03031.9775-0.38020.41341.61990.02070.647417.9151-91.84549.6097
584.6532-2.6372-0.92843.37280.50910.66670.2569-0.94380.1886-0.24230.2611-0.4202-0.1270.2719-0.4130.3648-0.21310.05390.73640.27750.37244.7963-94.934871.5107
591.08530.8071-0.02742.2566-1.0151.9899-0.01210.12550.5155-0.07670.10120.2919-0.59860.1999-0.04580.7414-0.135-0.00590.4098-0.00630.4024-6.5483-80.344572.9127
603.592-2.80290.51576.3891-1.15152.03190.1241-0.15490.7748-0.7698-0.5884-1.46070.07460.46030.35010.6303-0.35490.08330.95560.2410.633211.201-90.400767.1398
611.38960.27590.84480.849-0.34280.9468-0.28670.04450.0776-0.1932-0.0974-0.2539-0.35290.544-0.01870.5561-0.20560.1540.38740.04450.235-2.3341-95.815574.5956
624.1674-0.6765-0.53172.9439-0.78843.0753-0.04450.1235-0.3322-0.4417-0.05480.46740.0372-0.07610.00590.3073-0.1208-0.10610.32660.06950.1955-12.5967-100.503874.2625
632.055-0.9259-2.06931.37760.72745.13680.773-0.26771.1989-0.03640.07430.3834-0.89420.4344-0.73450.315-0.22440.05420.50950.02840.37940.7763-99.0198104.003
643.90750.73470.89627.5955-2.57263.49550.09911.54330.5304-1.0677-0.0408-0.94140.12630.8043-0.1140.329-0.05160.11420.70210.06620.45952.2944-98.600290.0316
654.1638-0.13170.52624.1979-0.35995.0231-0.2013-0.02210.18730.21430.12120.3366-0.0981-0.24740.04630.13840.01850.00040.29940.0430.128-2.3543-106.313796.933
662.292-0.06320.26781.2822-0.31421.82860.0221-0.61960.02650.41360.1104-0.1331-0.44720.28510.00330.2943-0.052-0.04660.5377-0.19140.349115.9487-104.1946122.8048
671.24321.1879-0.14111.49410.01221.456-0.20850.5037-0.2768-0.1038-0.1680.06710.56180.25290.09310.4033-0.09170.02940.3367-0.01460.290816.816-125.308398.0218
683.5651-0.38710.04184.7140.06013.4307-0.34940.2597-0.1814-0.1729-0.3999-0.2994-0.04590.0970.73520.16320.05880.02650.40660.09040.326815.3576-114.905190.8784
694.0352-1.07062.09171.4279-1.02512.30220.22990.565-0.3385-0.1444-0.1087-0.09120.5648-0.1217-0.1220.1862-0.07630.15710.344-0.08380.260916.8241-119.746496.8855
702.7964-0.678-2.31472.69130.96485.1995-0.0484-0.5996-0.14260.5545-0.00820.08890.3335-0.69030.04970.24590.0601-0.08020.74790.03370.271416.9112-120.2763130.7227
713.03760.458-0.83352.4152-0.2257.2023-0.2775-0.33610.06271.283-0.06620.54371.73880.43660.31210.94360.17930.23360.81320.12230.410771.1832-85.53680.7144
724.24340.6603-2.6431.157-1.64277.0420.35680.33440.18940.5577-0.08260.50910.3493-0.4299-0.24230.87460.0260.21590.56320.03270.200961.7775-78.5021.5979
731.87190.1385-0.46050.016-0.195.35770.0702-0.5473-0.13920.9312-0.09340.17910.46960.25610.05471.4466-0.02950.13430.6264-0.00790.36766.9888-84.86554.6791
742.47240.39751.02110.09440.20510.4720.4408-0.5579-0.67050.4535-0.3026-0.00410.77490.1027-0.04422.806-0.27540.23881.52150.07720.780467.0897-102.34932.569
751.7702-0.9842-0.97390.770.68971.7038-0.06420.0693-0.12390.4658-0.34940.41040.9675-0.89490.25241.4612-0.61050.72351.2437-0.52440.871246.1823-94.75950.1315
760.78760.5804-0.68531.43860.06010.9219-0.0283-0.3725-0.13071.30790.12690.37870.7675-0.1893-0.00812.2078-0.37480.88770.8687-0.12441.007352.1603-95.801215.8301
770.69650.2054-0.25960.2041-0.13860.2284-0.2779-0.4457-0.33450.16-0.00580.00610.29380.08610.01222.8661-0.25330.97111.44590.11770.911950.3837-95.858535.9475
785.18321.5311.21431.86640.21651.43410.42130.1568-0.30830.3885-0.07190.10260.20180.3953-0.18770.42050.1730.08210.4362-0.13630.280571.8783-80.334-21.7316
792.36571.63180.51442.53220.69793.42950.01530.58260.28830.0781-0.07540.4533-0.2214-0.32170.12140.44380.11730.03840.3217-0.0340.292868.6051-67.2275-25.3638
801.56720.90440.73154.53240.76386.0927-0.1072-0.12290.18180.86040.0161-0.2163-0.18160.3283-0.17130.39710.0843-0.09160.4832-0.06920.373680.0453-61.1266-16.0583
812.24791.79390.32563.6441-0.10710.8877-0.02740.29380.22150.8881-0.06610.42510.1959-0.5285-0.13540.46890.17180.15240.7001-0.14770.362757.3266-78.388-18.1475
824.5843.31520.21387.8441-1.5974.43640.5217-0.1106-0.13290.7890.02350.26240.1688-0.7202-0.48610.43930.1020.10860.3180.00830.311568.1797-88.1258-25.4772
833.4538-0.15910.41958.53831.08041.3463-0.72840.17390.3491-0.61130.3439-0.2636-1.0086-0.5771-0.05490.60890.1045-0.01140.39540.01150.157781.3343-60.737-31.8316
842.00240.25070.29462.92761.90421.6829-0.1744-0.2648-0.19450.38480.4012-0.49820.344-0.0077-0.18150.38670.1566-0.09020.5622-0.15970.239483.0884-86.8424-23.2732
853.92680.8326-0.74587.4785-0.38216.715-0.1455-0.44750.2990.4490.2091-0.7879-0.02730.8289-0.08940.43980.2489-0.18420.5416-0.2290.446896.9766-74.6757-25.4762
862.3250.1455-0.55962.2416-0.64092.96060.3305-0.18740.075-0.3323-0.0267-0.3756-0.13740.3767-0.06390.51230.01470.07090.5597-0.1710.211790.4319-78.7826-35.1436
875.67612.2447-1.093.6428-0.37772.7179-0.26560.3396-0.2639-0.29130.16670.46650.2806-0.66930.11110.3382-0.01610.02610.6057-0.08370.254769.9368-94.5502-31.6026
882.2088-0.61550.81362.74853.1465.00060.0912-0.11930.01190.4201-0.2722-0.2767-0.3577-0.54210.14970.351-0.0936-0.07640.220.06680.34867.3577-78.2101-48.8881
892.388-0.09331.33290.8387-0.59083.7523-0.14050.16480.145-0.110.06070.06980.03410.18210.07230.15280.0517-0.0620.18320.05550.265766.1856-83.4662-57.8587
905.6378-0.73421.54481.98131.14511.5460.0710.3630.7344-0.38880.11130.3736-0.4823-0.33050.03290.28320.0286-0.08670.56190.20480.480950.4051-74.2959-79.6638
913.2715-0.66133.47532.8341-0.62034.78690.49810.2131-2.2255-0.87960.03210.25791.12520.6574-0.58210.53320.08530.07940.4284-0.0670.702657.3213-103.3431-58.9607
927.2837-4.18012.59644.0668-1.43272.682-0.0396-0.2099-0.7169-0.2941-0.4570.34840.7041-0.12380.22850.29290.06870.09440.472-0.05240.343746.7901-103.7407-55.9572
934.37370.13130.4363.23740.44294.75660.07830.0916-0.49060.36720.0264-0.0166-0.4392-0.6013-0.01630.11810.0362-0.05740.3707-0.09380.216753.4789-95.2493-47.8012
942.46080.92430.42020.94860.59241.46020.09280.5046-0.159-0.06940.07660.12160.31430.1187-0.13040.13130.0683-0.0280.32150.00690.303451.9711-93.9131-68.2481
951.79450.7175-0.0854.0861-0.8834.9712-0.55981.1827-0.0786-0.66380.0769-0.41430.3074-0.05540.34830.4041-0.1125-0.01820.7935-0.01890.386552.3258-91.1425-88.2769
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'H' and (resid 1 through 37 )
2X-RAY DIFFRACTION2chain 'H' and (resid 38 through 151 )
3X-RAY DIFFRACTION3chain 'H' and (resid 152 through 221 )
4X-RAY DIFFRACTION4chain 'L' and (resid 1 through 25 )
5X-RAY DIFFRACTION5chain 'L' and (resid 26 through 75 )
6X-RAY DIFFRACTION6chain 'L' and (resid 76 through 114 )
7X-RAY DIFFRACTION7chain 'L' and (resid 115 through 164 )
8X-RAY DIFFRACTION8chain 'L' and (resid 165 through 175 )
9X-RAY DIFFRACTION9chain 'L' and (resid 176 through 214 )
10X-RAY DIFFRACTION10chain 'A' and (resid 45 through 75 )
11X-RAY DIFFRACTION11chain 'A' and (resid 76 through 120 )
12X-RAY DIFFRACTION12chain 'A' and (resid 121 through 159 )
13X-RAY DIFFRACTION13chain 'A' and (resid 160 through 199 )
14X-RAY DIFFRACTION14chain 'B' and (resid 45 through 75 )
15X-RAY DIFFRACTION15chain 'B' and (resid 76 through 140 )
16X-RAY DIFFRACTION16chain 'B' and (resid 141 through 145 )
17X-RAY DIFFRACTION17chain 'B' and (resid 146 through 195 )
18X-RAY DIFFRACTION18chain 'B' and (resid 196 through 201 )
19X-RAY DIFFRACTION19chain 'C' and (resid 1 through 37 )
20X-RAY DIFFRACTION20chain 'C' and (resid 38 through 127 )
21X-RAY DIFFRACTION21chain 'C' and (resid 128 through 221 )
22X-RAY DIFFRACTION22chain 'D' and (resid 1 through 75 )
23X-RAY DIFFRACTION23chain 'D' and (resid 76 through 114 )
24X-RAY DIFFRACTION24chain 'D' and (resid 115 through 215 )
25X-RAY DIFFRACTION25chain 'G' and (resid 1 through 17 )
26X-RAY DIFFRACTION26chain 'G' and (resid 18 through 37 )
27X-RAY DIFFRACTION27chain 'G' and (resid 38 through 102 )
28X-RAY DIFFRACTION28chain 'G' and (resid 103 through 222 )
29X-RAY DIFFRACTION29chain 'I' and (resid 2 through 129 )
30X-RAY DIFFRACTION30chain 'I' and (resid 130 through 213 )
31X-RAY DIFFRACTION31chain 'E' and (resid 44 through 114 )
32X-RAY DIFFRACTION32chain 'E' and (resid 115 through 140 )
33X-RAY DIFFRACTION33chain 'E' and (resid 141 through 169 )
34X-RAY DIFFRACTION34chain 'E' and (resid 170 through 201 )
35X-RAY DIFFRACTION35chain 'F' and (resid 45 through 75 )
36X-RAY DIFFRACTION36chain 'F' and (resid 76 through 94 )
37X-RAY DIFFRACTION37chain 'F' and (resid 95 through 140 )
38X-RAY DIFFRACTION38chain 'F' and (resid 141 through 198 )
39X-RAY DIFFRACTION39chain 'J' and (resid 1 through 17 )
40X-RAY DIFFRACTION40chain 'J' and (resid 18 through 36 )
41X-RAY DIFFRACTION41chain 'J' and (resid 37 through 78 )
42X-RAY DIFFRACTION42chain 'J' and (resid 79 through 127 )
43X-RAY DIFFRACTION43chain 'J' and (resid 128 through 221 )
44X-RAY DIFFRACTION44chain 'K' and (resid 1 through 38 )
45X-RAY DIFFRACTION45chain 'K' and (resid 39 through 75 )
46X-RAY DIFFRACTION46chain 'K' and (resid 76 through 114 )
47X-RAY DIFFRACTION47chain 'K' and (resid 115 through 164 )
48X-RAY DIFFRACTION48chain 'K' and (resid 165 through 214 )
49X-RAY DIFFRACTION49chain 'O' and (resid 1 through 17 )
50X-RAY DIFFRACTION50chain 'O' and (resid 18 through 62 )
51X-RAY DIFFRACTION51chain 'O' and (resid 63 through 112 )
52X-RAY DIFFRACTION52chain 'O' and (resid 113 through 127 )
53X-RAY DIFFRACTION53chain 'O' and (resid 128 through 196 )
54X-RAY DIFFRACTION54chain 'O' and (resid 197 through 221 )
55X-RAY DIFFRACTION55chain 'P' and (resid 2 through 38 )
56X-RAY DIFFRACTION56chain 'P' and (resid 39 through 114 )
57X-RAY DIFFRACTION57chain 'P' and (resid 115 through 211 )
58X-RAY DIFFRACTION58chain 'M' and (resid 45 through 75 )
59X-RAY DIFFRACTION59chain 'M' and (resid 76 through 169 )
60X-RAY DIFFRACTION60chain 'M' and (resid 170 through 198 )
61X-RAY DIFFRACTION61chain 'N' and (resid 44 through 85 )
62X-RAY DIFFRACTION62chain 'N' and (resid 86 through 201 )
63X-RAY DIFFRACTION63chain 'Q' and (resid 1 through 17 )
64X-RAY DIFFRACTION64chain 'Q' and (resid 18 through 37 )
65X-RAY DIFFRACTION65chain 'Q' and (resid 38 through 102 )
66X-RAY DIFFRACTION66chain 'Q' and (resid 103 through 221 )
67X-RAY DIFFRACTION67chain 'R' and (resid 1 through 25 )
68X-RAY DIFFRACTION68chain 'R' and (resid 26 through 61 )
69X-RAY DIFFRACTION69chain 'R' and (resid 62 through 114 )
70X-RAY DIFFRACTION70chain 'R' and (resid 115 through 214 )
71X-RAY DIFFRACTION71chain 'U' and (resid 1 through 37 )
72X-RAY DIFFRACTION72chain 'U' and (resid 38 through 73 )
73X-RAY DIFFRACTION73chain 'U' and (resid 74 through 127 )
74X-RAY DIFFRACTION74chain 'U' and (resid 128 through 221 )
75X-RAY DIFFRACTION75chain 'V' and (resid 2 through 75 )
76X-RAY DIFFRACTION76chain 'V' and (resid 76 through 129 )
77X-RAY DIFFRACTION77chain 'V' and (resid 130 through 212 )
78X-RAY DIFFRACTION78chain 'S' and (resid 43 through 89 )
79X-RAY DIFFRACTION79chain 'S' and (resid 90 through 140 )
80X-RAY DIFFRACTION80chain 'S' and (resid 141 through 169 )
81X-RAY DIFFRACTION81chain 'S' and (resid 170 through 199 )
82X-RAY DIFFRACTION82chain 'T' and (resid 44 through 75 )
83X-RAY DIFFRACTION83chain 'T' and (resid 76 through 89 )
84X-RAY DIFFRACTION84chain 'T' and (resid 90 through 140 )
85X-RAY DIFFRACTION85chain 'T' and (resid 141 through 151 )
86X-RAY DIFFRACTION86chain 'T' and (resid 152 through 169 )
87X-RAY DIFFRACTION87chain 'T' and (resid 170 through 199 )
88X-RAY DIFFRACTION88chain 'W' and (resid 1 through 37 )
89X-RAY DIFFRACTION89chain 'W' and (resid 38 through 151 )
90X-RAY DIFFRACTION90chain 'W' and (resid 152 through 221 )
91X-RAY DIFFRACTION91chain 'X' and (resid 1 through 13 )
92X-RAY DIFFRACTION92chain 'X' and (resid 14 through 25 )
93X-RAY DIFFRACTION93chain 'X' and (resid 26 through 61 )
94X-RAY DIFFRACTION94chain 'X' and (resid 62 through 151 )
95X-RAY DIFFRACTION95chain 'X' and (resid 152 through 214 )

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