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- PDB-5gm2: Crystal structure of methyltransferase TleD complexed with SAH an... -

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Basic information

Entry
Database: PDB / ID: 5gm2
TitleCrystal structure of methyltransferase TleD complexed with SAH and teleocidin A1
ComponentsO-methylransferase
KeywordsTRANSFERASE / TleD / Teleocidin / methyltransferases / terpene cyclization
Function / homology
Function and homology information


methyltransferase activity
Similarity search - Function
Methyltransferase type 11 / Methyltransferase domain / Vaccinia Virus protein VP39 / S-adenosyl-L-methionine-dependent methyltransferase superfamily / Rossmann fold / 3-Layer(aba) Sandwich / Alpha Beta
Similarity search - Domain/homology
S-ADENOSYL-L-HOMOCYSTEINE / Chem-TEX / O-methylransferase
Similarity search - Component
Biological speciesStreptomyces blastmyceticus (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.8 Å
AuthorsYu, F. / Li, M.J. / Xu, C.Y. / Zhou, H. / Sun, B. / Wang, Z.J. / Xu, Q. / Xie, M.Y. / Zuo, G. / Huang, P. ...Yu, F. / Li, M.J. / Xu, C.Y. / Zhou, H. / Sun, B. / Wang, Z.J. / Xu, Q. / Xie, M.Y. / Zuo, G. / Huang, P. / Wang, Q.S. / He, J.H.
CitationJournal: Biochem.J. / Year: 2016
Title: Crystal structure and enantioselectivity of terpene cyclization in SAM-dependent methyltransferase TleD
Authors: Yu, F. / Li, M.J. / Xu, C.Y. / Sun, B. / Zhou, H. / Wang, Z.J. / Xu, Q. / Xie, M.Y. / Zuo, G. / Huang, P. / Guo, H. / Wang, Q.S. / He, J.H.
History
DepositionJul 12, 2016Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Sep 28, 2016Provider: repository / Type: Initial release
Revision 1.1Dec 7, 2016Group: Database references
Revision 1.2Mar 20, 2024Group: Data collection / Database references
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / citation / database_2
Item: _citation.journal_id_CSD / _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: O-methylransferase
B: O-methylransferase
C: O-methylransferase
D: O-methylransferase
E: O-methylransferase
F: O-methylransferase
G: O-methylransferase
H: O-methylransferase
I: O-methylransferase
J: O-methylransferase
K: O-methylransferase
L: O-methylransferase
M: O-methylransferase
N: O-methylransferase
O: O-methylransferase
P: O-methylransferase
Q: O-methylransferase
R: O-methylransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)605,61254
Polymers590,81618
Non-polymers14,79736
Water2,990166
1
A: O-methylransferase
B: O-methylransferase
C: O-methylransferase
D: O-methylransferase
E: O-methylransferase
F: O-methylransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)201,87118
Polymers196,9396
Non-polymers4,93212
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
G: O-methylransferase
H: O-methylransferase
I: O-methylransferase
J: O-methylransferase
K: O-methylransferase
L: O-methylransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)201,87118
Polymers196,9396
Non-polymers4,93212
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
M: O-methylransferase
N: O-methylransferase
O: O-methylransferase
P: O-methylransferase
Q: O-methylransferase
R: O-methylransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)201,87118
Polymers196,9396
Non-polymers4,93212
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)257.459, 152.757, 154.171
Angle α, β, γ (deg.)90.00, 93.06, 90.00
Int Tables number5
Space group name H-MC121

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Components

#1: Protein
O-methylransferase / Methyltransferase TleD


Mass: 32823.102 Da / Num. of mol.: 18
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Streptomyces blastmyceticus (bacteria) / Gene: tleD / Production host: Escherichia coli (E. coli) / References: UniProt: A0A077K7L1
#2: Chemical
ChemComp-SAH / S-ADENOSYL-L-HOMOCYSTEINE


Type: L-peptide linking / Mass: 384.411 Da / Num. of mol.: 18
Source method: isolated from a genetically manipulated source
Formula: C14H20N6O5S
#3: Chemical
ChemComp-TEX / (2S,5S)-9-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-5-(hydroxymethyl)-1-methyl-2-(propan-2-yl)-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-one / Teleocidin A 1


Mass: 437.617 Da / Num. of mol.: 18
Source method: isolated from a genetically manipulated source
Formula: C27H39N3O2 / Comment: toxin*YM
#4: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 166 / 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: 2.53 Å3/Da / Density % sol: 51.43 %
Crystal growTemperature: 291 K / Method: vapor diffusion, hanging drop / pH: 8
Details: 100 mM Tris-HCl, 18% PEG400, 14% PEG3350, 100 mM MgCl2, 2mM TCEP

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SSRF / Beamline: BL17U / Wavelength: 0.97915 Å
DetectorType: ADSC QUANTUM 315r / Detector: CCD / Date: May 7, 2015
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97915 Å / Relative weight: 1
ReflectionResolution: 2.8→153.95 Å / Num. obs: 146088 / % possible obs: 99.8 % / Redundancy: 4.7 % / CC1/2: 0.999 / Rmerge(I) obs: 0.072 / Net I/σ(I): 16.5
Reflection shellResolution: 2.8→2.95 Å / Redundancy: 4.8 % / Rmerge(I) obs: 0.484 / Mean I/σ(I) obs: 3.3 / CC1/2: 0.846 / % possible all: 100

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Processing

Software
NameVersionClassification
PHENIX(1.10.1_2155: ???)refinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.8→153.95 Å / SU ML: 0.4 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 27.09
RfactorNum. reflection% reflection
Rfree0.2487 7109 4.87 %
Rwork0.2066 --
obs0.2086 146088 99.78 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Refinement stepCycle: LAST / Resolution: 2.8→153.95 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms38443 0 576 166 39185
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00339893
X-RAY DIFFRACTIONf_angle_d0.71354234
X-RAY DIFFRACTIONf_dihedral_angle_d14.88624501
X-RAY DIFFRACTIONf_chiral_restr0.0526113
X-RAY DIFFRACTIONf_plane_restr0.0046975
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)
10.7599-0.32470.59632.40661.06162.14130.06390.0157-0.24140.1204-0.0510.67710.5351-0.242-0.03840.79120.0348-0.18820.17390.06751.0193-95.538936.06272.8158
20.44520.4194-0.16221.3263-0.11920.3179-0.0299-0.0256-0.158-0.08560.0336-0.17870.08270.02560.10340.53150.0078-0.05460.0405-0.0330.6837-85.162859.470974.9179
30.2904-0.02680.01081.3368-0.0950.32830.0493-0.0246-0.09350.0128-0.0071-0.218-0.0390.0582-0.05610.4964-0.0062-0.08630.1136-0.06430.679-81.679873.085976.291
40.2786-0.0981-0.22490.3708-0.20440.41420.1385-0.02730.2758-0.15810.0026-0.0128-0.3322-0.0035-0.1830.6870.0576-0.07250.1532-0.13020.7661-87.009180.384376.0334
50.8763-0.02070.01880.8379-0.72440.62730.140.12420.3184-0.3726-0.05740.0056-0.0986-0.0502-0.09780.78540.1019-0.0930.1363-0.03080.6909-83.200474.672462.3105
67.34090.0611-4.22352.8523-0.56618.41680.40541.07140.0004-0.9188-0.09470.71950.069-0.4681-0.32020.99850.1851-0.50990.5107-0.12330.8919-100.403264.486951.9214
70.5084-0.63280.06172.0898-0.82510.43820.10260.20550.1723-0.6125-0.1493-0.0950.0245-0.07230.11360.91860.1416-0.1050.213-0.01170.707-83.377468.789355.1317
80.8042-0.3369-0.63164.314-0.07141.31010.1340.00740.02210.3007-0.03890.735-0.217-0.14770.10240.7165-0.0619-0.20430.1735-0.05280.8833-103.155157.991270.5557
92.22870.6494-0.34991.4519-0.21740.4601-0.18450.0888-0.1001-0.67480.04960.1055-0.0172-0.14240.15930.8450.0899-0.18760.1768-0.06010.7335-92.273763.368460.0896
101.34981.1254-1.17424.5568-3.52683.64450.10920.24570.3918-0.67650.05320.4111-0.3377-0.2228-0.16340.76770.0768-0.21220.19170.04490.8318-100.896472.593167.3743
110.8373-1.1661-0.62913.39131.40950.86760.0710.0928-0.1932-0.289-0.04070.23730.2091-0.04030.06950.6940.0393-0.18660.1678-0.03260.7053-87.53854.2266.8126
120.3855-0.48420.29680.6638-0.44640.3347-0.07110.03020.0908-0.0743-0.0388-0.0253-0.0777-0.02280.01070.67520.0378-0.2150.0655-0.0470.8316-84.154740.245669.3779
130.03580.1729-0.0151.19850.27340.32830.0649-0.0292-0.1455-0.04240.0804-0.2575-0.00690.0765-0.01020.76020.0576-0.18020.1809-0.09370.9717-80.216126.749868.9706
140.012-0.04340.03340.2985-0.2510.31480.06420.0711-0.3204-0.09910.08380.03770.3207-0.042-0.01680.84620.0055-0.23380.1950.00611.1496-85.897822.065674.0395
150.5729-0.83650.05811.28570.11970.7103-0.0262-0.3368-0.62910.11530.21920.86950.4148-0.3674-0.31490.871-0.00230.00030.42010.30451.2398-95.711932.041787.0499
163.57361.09962.81111.83430.19163.99290.08640.1831-0.3082-0.19560.12591.06840.1751-0.2733-0.23770.71860.0044-0.23190.24530.05431.1126-102.487541.7366.846
170.26570.07580.03682.45330.47841.0454-0.4457-0.0151-0.42530.30690.1420.849-0.2354-0.23570.11090.73710.0072-0.08980.23550.13621.1081-96.415536.091880.5115
182.1477-0.1776-0.1311.40470.19922.20.21410.62780.0514-0.7828-0.4205-0.54320.1370.22590.24311.19660.2160.26390.39680.12630.9165-56.50959.231647.6092
190.1281-0.0991-0.00610.7921-0.01670.2910.0019-0.02760.41470.1513-0.043-0.1611-0.20490.0349-0.05350.83730.06580.01290.1471-0.06261.2854-53.143868.609979.8054
200.9257-1.2495-0.0943.93580.34261.9503-0.0256-0.05790.33580.2186-0.02050.8099-0.6647-0.30630.03941.15930.08480.05610.5155-0.22172.0508-51.236981.134683.7022
210.53760.0876-0.01410.299-0.27720.26920.0882-0.01220.75330.03540.0329-0.6413-0.50370.1897-0.11520.90590.0625-0.04750.1241-0.22131.8797-38.080665.365777.1424
220.3958-0.21080.50512.5285-0.70260.8809-0.05540.11810.3949-0.4114-0.1273-0.5502-0.03120.1820.15530.85150.0190.02140.2463-0.13321.4987-37.836562.707770.6694
230.983-0.7580.11081.19520.05110.91590.12520.09090.2385-0.0427-0.0654-0.5275-0.27530.1182-0.21751.05680.12320.1410.20340.03160.9512-53.10256.808560.2014
244.6361-1.42110.63557.2353-0.39294.74830.36770.4741-0.7278-1.1926-0.0912-0.56920.39140.4583-0.29981.35620.34190.15460.5172-0.11670.8772-57.54139.513541.9547
253.62-0.0180.11982.17210.07770.49640.18280.7770.1199-1.2406-0.4214-0.4242-0.10310.0870.08381.3930.31040.12280.36620.06170.6905-65.635459.388543.8894
263.9692-0.439-0.33212.118-0.5941.36160.14970.38270.3654-0.8034-0.3929-0.4771-0.18220.29290.20541.25810.18050.16150.32920.13740.715-62.494564.57847.0002
274.4697-2.3825-1.11643.9891-0.29952.5276-0.2008-0.2811-0.0823-0.03860.4131-0.80480.46910.3519-0.13650.74470.1731-0.11780.2765-0.07270.8694-40.131521.757489.6198
281.3172-0.954-1.41135.64320.85642.0014-0.1254-0.36990.31810.14910.5346-0.4858-0.06180.1416-0.38160.6630.096-0.16430.235-0.12330.691-53.261540.12190.5458
292.1459-1.02550.12790.8908-0.25220.23320.25380.0240.2305-0.17430.0035-0.2021-0.07570.08-0.14170.76180.1752-0.15510.2841-0.19690.6597-65.088647.259795.7205
300.7083-0.27750.00021.2475-0.57320.6277-0.1126-0.36460.42760.5190.3232-0.1753-0.02650.0497-0.16891.16030.4376-0.22880.5074-0.17170.678-74.725555.9841101.2315
312.33392.10881.26192.61630.37132.4285-0.182-0.72370.63821.05830.3232-0.0636-0.5514-0.0207-0.1691.4090.4643-0.20290.7616-0.28940.7632-73.090157.264111.1589
323.29181.77520.93072.6177-1.79463.44570.0625-0.44350.30320.3238-0.073-0.0976-0.4152-0.6309-0.00970.90040.31330.00650.54120.01210.5758-84.572447.4524103.7817
338.4629-0.55856.5026.9282-1.55319.34230.3042-0.6796-0.47180.4576-0.03270.12031.1206-0.3658-0.28031.18260.37380.0660.84950.1860.632-74.823225.2437110.4147
341.5632-0.0012-0.36491.25070.18810.5493-0.2252-0.8882-0.67110.56910.40340.22580.47170.0943-0.22050.80850.34610.07150.58010.22940.7574-83.870836.355799.5902
353.921.02783.58310.32591.43067.57010.2425-0.5728-0.25430.63040.3811-0.40440.17010.0896-0.61841.05810.3618-0.19590.5314-0.01770.7008-58.123836.2051109.0633
360.61240.7990.3211.68551.15621.01310.2802-0.4615-0.51450.65080.26910.16050.44330.2227-0.4850.97820.3088-0.00730.54710.18610.6583-72.333733.8472103.9248
374.46552.3004-1.11744.3764-0.34533.62970.0894-0.77930.33850.8414-0.0775-0.11060.23180.225-0.04591.21190.372-0.2180.793-0.13940.6479-69.279442.0458116.0068
382.90880.34561.16754.22891.92134.1605-0.437-0.3855-0.07540.28490.2528-0.0386-0.2039-0.04650.20660.75520.2115-0.1180.26420.05790.6826-65.412737.40794.2977
390.08520.084-0.11021.3647-1.46911.58790.1587-0.00670.11690.19440.2840.2576-0.3393-0.1088-0.31130.57450.0453-0.06730.1192-0.02970.6358-56.350534.069283.1661
400.42860.1757-0.07140.10390.0990.53390.1410.01360.1971-0.17590.0276-0.0668-0.0476-0.0313-0.13510.67330.0096-0.090.0573-0.03110.6462-49.374528.832372.0785
410.4610.60560.01870.8473-0.07430.22210.0537-0.0105-0.0852-0.09580.0967-0.116-0.0160.0039-0.00740.7150.0279-0.10380.0848-0.02420.7607-45.630519.590974.264
420.2402-0.10050.08360.227-0.31180.44450.03420.02970.1007-0.22580.027-0.44010.16260.1489-0.08060.5970.04280.03370.0582-0.0810.9978-37.532234.366373.8666
433.98910.06471.38593.3341-3.29764.2778-0.432-0.23210.47150.92130.2768-1.458-0.56670.71530.15230.77140.1972-0.36860.7091-0.37371.5296-32.917336.260898.4536
440.2414-0.3509-0.15350.53370.13960.4096-0.0573-0.03830.06330.20490.0368-0.53410.01210.15770.01830.5708-0.0317-0.09710.1505-0.16981.0262-36.258642.827982.152
454.78090.0923-1.77582.4398-2.4935.6428-0.1191-0.6087-0.71110.17890.0189-0.61830.65160.21950.02180.64930.2392-0.23150.3553-0.01770.6881-50.064626.13598.7816
461.29630.3593-1.46192.4412-2.26854.14820.0892-0.35670.08080.39790.2984-0.4071-0.00340.3328-0.33270.62740.0996-0.22470.2409-0.2310.9215-41.543636.45191.6175
471.46-1.179-1.18612.702-1.89945.63-0.31730.9050.7201-1.01740.6455-0.9336-0.84760.3161-0.29681.3531-0.57690.36631.6757-0.00551.0222-26.19316.03766.8755
482.75571.22980.3712.4366-0.81933.837-0.64370.20410.0281-0.38990.52450.3262-0.9546-0.41560.09860.6680.101-0.02710.74690.26260.5372-38.351324.328629.7028
492.4189-1.14991.77991.952-0.75242.1416-0.27820.07690.6187-0.32120.32560.6529-1.3037-1.01350.00251.15570.4752-0.12041.1770.27220.8389-47.433332.798434.5682
500.9874-0.51850.67350.3282-0.30820.9779-0.4210.86560.8727-0.47820.0794-0.0692-0.9445-0.04160.27261.7792-0.0198-0.11141.00040.53490.8536-31.700138.092523.0751
513.2626-1.2511.62921.8408-1.75865.2789-0.18221.29060.6496-0.89480.29630.3432-0.7153-0.1642-0.09061.8187-0.2447-0.09060.96360.43170.8649-29.561137.16218.2749
520.8364-0.0947-0.81371.9883-0.24431.1784-0.24740.39560.5061-0.62470.40190.2434-0.7836-0.2026-0.13441.58940.0183-0.0891.37990.40940.6848-35.898832.627917.9317
530.6743-0.81160.09380.9752-0.08520.7113-0.1740.2117-0.0944-0.37860.5734-0.5725-0.11370.1365-0.25751.1067-0.57930.55521.9363-0.54091.1509-13.44218.73118.5473
542.3440.77660.20261.47670.02791.0766-0.053-0.02740.1102-0.3144-0.2173-0.18040.2186-0.03920.2371.5601-0.50530.30252.0349-0.72721.7375-6.32738.7455-2.2951
550.40940.61670.40891.40080.21460.7561-0.08560.16360.1293-0.86130.7167-0.6417-0.04040.2189-0.46921.3868-0.66450.47881.9643-0.53270.9275-22.6069-0.1076-2.1985
561.6622-0.28440.06661.8542-0.40861.0536-0.06690.75330.1825-0.42990.2713-0.045-0.6343-0.0084-0.12231.5414-0.66150.24111.6772-0.08860.6388-28.813510.00330.0377
576.02161.85173.15293.88491.79922.6299-0.30091.00030.53220.11790.2605-0.5407-0.42951.2549-0.0260.8634-0.22320.01640.86030.10450.707-7.426224.789746.4117
583.94731.01720.43074.82121.34365.12660.00560.52020.1337-0.30650.1191-0.2328-0.46720.409-0.19890.13970.0646-0.07570.282-0.08880.4635-21.498213.847250.2294
591.93520.5157-0.10611.33980.47223.25610.02610.3119-0.0284-0.04790.05250.1053-0.0477-0.1091-0.10580.19860.0356-0.1050.1794-0.07030.5067-32.30256.346455.3101
602.9543-1.6344-0.48758.38580.74354.04490.125-0.1484-0.12860.1614-0.14970.58220.1937-0.59450.09810.3569-0.024-0.09140.1969-0.09170.509-35.4765.8163.7692
611.26550.26890.04851.68420.11262.95050.2217-0.0408-0.43490.46190.0509-0.66410.54520.7051-0.17680.52660.1429-0.30850.3145-0.13140.7618-16.2099-1.465563.798
622.85360.75850.30823.01920.52743.840.04150.06810.29370.34370.0267-0.424-0.30630.8425-0.14070.3329-0.0213-0.15930.435-0.04660.6347-13.648714.858560.8823
633.19732.02781.13875.40963.18834.96940.12520.0683-0.22390.0582-0.0492-0.5538-0.00310.825-0.12520.3430.0894-0.2370.4261-0.00990.6484-10.9717.149362.1586
643.1529-0.2151-0.02564.9479-0.5850.07-0.46820.9408-0.3181-0.31620.8387-0.18830.46520.263-0.37151.2707-0.34050.13651.4111-0.6191.0363-45.1706-24.914625.7509
653.52381.5349-1.322.6666-0.69022.24210.2490.1096-0.0357-0.04340.2455-0.69360.0450.574-0.43470.97080.0581-01.1849-0.66150.8951-26.0053-13.111425.0113
662.05862.82092.49064.14573.3053.0555-0.0580.11390.1459-0.1624-0.24710.26110.5827-0.24020.2791.09130.0350.17631.482-0.8071.2554-11.9523-10.691629.6428
670.5948-0.1781-0.49212.4387-0.8570.8245-0.36230.4012-0.6886-0.6949-0.0138-0.86820.98370.58960.38681.23640.55440.30151.947-0.75641.61924.5294-11.496935.5623
681.62430.1181-0.98323.82830.43552.5445-0.15240.2269-1.4278-0.06330.1508-0.92971.41230.75940.00071.24320.6184-0.13391.0522-0.3921.3282-8.6241-18.060149.7243
691.0628-0.0326-1.48933.50450.30162.2874-0.12910.5633-1.0244-0.37460.1509-0.39531.25940.39790.08451.24310.4795-0.09650.9227-0.58051.2876-14.2309-23.996738.2131
702.22170.76070.20811.2893-0.18456.3221-0.12-0.032-0.32510.0865-0.0638-0.27010.04840.76420.26590.37580.0109-0.13180.3955-0.09210.6133-16.619710.171964.1953
711.9215-0.5548-0.00531.85590.41371.6501-0.06910.988-0.1171-0.77750.3407-1.0643-0.44180.9885-0.26250.6701-0.33470.21611.7586-0.06590.8818-1.203420.476932.8728
722.9522-0.7291-0.39441.6432-0.34152.6119-0.36630.84660.7647-0.71480.3666-1.2884-0.69081.77830.07961.2005-0.6510.17731.87410.01031.14562.96432.140228.765
732.7349-0.77820.57951.3201-0.41131.2845-0.16130.03811.0572-0.2525-0.0826-0.9001-1.32390.76610.29331.5132-0.5901-0.03591.09730.23621.023-9.84241.082639.0947
742.5228-1.6494-0.22941.8795-1.28122.5872-0.28950.04290.8005-0.16840.2781-0.9081-0.83910.67190.00590.9768-0.5378-0.04720.7748-0.0160.8872-7.430331.253146.9796
751.7631-0.3208-0.90214.15560.46493.1265-0.18380.8725-1.1985-0.63730.4114-0.67180.76591.4754-0.21151.28330.130.01941.2114-0.69571.1238-16.3887-17.403134.6193
765.1612-2.58760.9152.5866-1.77254.318-0.07730.31980.22950.50290.2933-1.11280.53730.271-0.23540.6057-0.0769-0.04310.7174-0.43270.7086-32.2811-8.902231.5385
774.71812.01410.31158.38821.72261.9887-0.20060.55910.0169-0.13820.5251-0.0490.621-0.3901-0.31270.5939-0.09310.07430.65510.02480.3307-45.4776-4.059929.5958
786.05230.11251.95866.92042.78237.68370.02640.1246-0.66491.15390.04060.63671.2633-1.4697-0.08771.0756-0.40410.2490.910.020.5984-51.8726-10.458735.2813
793.9323-0.45260.51574.46920.90643.9718-0.08680.9164-0.2712-0.5240.18840.49060.427-1.0126-0.12230.693-0.3460.03221.13990.00820.4833-47.8218-7.439916.784
806.10792.2245-2.1213.8459-4.31384.88060.02321.643-1.2086-1.52350.18660.04610.91490.0208-0.21571.4431-0.23950.07581.5341-0.6021.1375-34.8959-27.810710.8275
811.48470.6229-0.25824.9175-1.22222.7829-0.1720.8937-0.6628-0.56810.5395-0.29741.2956-0.0759-0.37931.1025-0.19870.01511.1213-0.52230.8219-34.5449-18.893219.3838
822.21321.331.21553.8173-1.88234.1279-0.38651.12551.2941-0.87240.00350.4553-0.8339-0.90770.3761.340.4414-0.11731.10570.32360.7979-100.992835.73515.13
834.9025-4.1948-0.47145.5060.2532.04210.41390.1907-0.0586-0.2162-0.10070.3294-0.5045-0.5105-0.26630.86320.1727-0.13230.40830.13140.4498-85.647728.123819.3717
843.9227-2.2012-0.28275.0441-0.2883.09750.2242-0.1790.1167-0.00850.1981-0.3366-0.3419-0.1088-0.38230.72410.0531-0.16090.27020.02180.4874-72.816923.521823.0499
852.8985-0.1155-1.63894.10632.34184.85130.1168-0.14780.53020.29150.2367-0.7854-0.79620.3959-0.35930.80640.0249-0.12630.3403-0.08240.6691-65.784428.111819.2817
861.7382-0.2835-0.42464.84760.9350.26050.21230.62740.7777-0.65320.1297-0.2065-0.8195-0.1583-0.24451.26250.15090.12860.49790.25690.7573-72.289433.55672.4206
871.7393-0.71710.29192.8193-0.01790.05410.23310.36250.7463-0.1624-0.0568-0.002-0.6967-0.1247-0.03261.26830.26190.07650.49540.23670.7221-80.932638.488110.049
883.35350.40610.66183.18530.89781.43940.08660.6070.843-0.13110.175-0.0056-1.0321-0.0258-0.11681.27110.1839-0.05540.5170.24030.7248-80.02637.765714.156
891.61511.8945-1.28272.82-1.35371.05630.3190.0101-0.1777-0.4208-0.3183-0.136-0.0763-0.2025-0.01791.07470.4404-0.19451.28440.34360.7083-103.530229.17159.9011
900.6198-0.39150.58391.1529-0.95851.1436-0.13530.16710.1455-0.10590.26050.3348-0.2413-0.4263-0.12831.35510.5127-0.40812.170.17330.9062-116.996526.55896.6622
910.6801-0.12270.71640.7255-0.26070.7751-0.19690.11510.2665-0.4799-0.08620.4603-0.4755-0.31580.221.45080.7318-0.45692.42330.22731.2205-123.253732.286410.026
923.84810.4605-0.05081.2370.40952.21640.07930.23140.9694-0.34840.1280.8475-1.0724-1.1938-0.17171.16770.6955-0.01891.7090.40320.9289-114.295738.36726.2807
931.18040.1304-0.04683.7577-1.64872.0189-0.0740.40670.7919-0.5595-0.012-0.072-0.8036-0.51140.10121.54430.77740.02941.20350.33740.9079-103.998943.668416.6984
942.52890.49711.81160.1463-0.12155.9252-0.05971.1263-0.3396-0.98830.20110.11610.305-0.3136-0.24461.57120.2049-0.30641.0879-0.16920.5383-81.62181.8372-10.2162
951.28930.3117-1.22960.73820.06952.96470.0580.1457-0.0330.04660.04040.02480.8192-0.1867-0.01090.89050.0114-0.23390.4226-0.12650.4209-81.4539-4.450520.7926
961.5565-0.164-1.26951.08780.39782.50140.0096-0.04360.01110.09970.0414-0.14240.83910.2367-0.03910.94430.0586-0.20540.3529-0.09780.4396-77.2631-5.069627.0851
974.24411.3892-1.11534.51770.72880.5906-0.1011-0.0539-0.51550.07990.0369-0.27291.24990.11830.08261.30440.0498-0.17970.4094-0.04840.5131-75.7666-13.529629.2343
982.0534-0.2705-0.29191.52890.06550.04130.02670.5681-1.0383-0.0943-0.30040.30890.643-0.33930.26651.596-0.2966-0.12460.6144-0.34570.8457-87.8992-23.312919.053
993.79050.5858-1.69581.9797-0.42953.6692-0.08140.5573-0.4456-0.5144-0.2954-0.06381.0949-0.03740.19981.34160.1227-0.13970.5033-0.18240.4097-78.0085-13.48898.2427
1002.3002-0.8001-1.04371.051.50782.3485-0.0690.5946-0.5144-0.3319-0.40080.32270.868-0.47420.35911.6082-0.1436-0.17030.5581-0.21260.6874-83.9516-18.86210.4146
1012.8418-0.2982-0.17171.78430.64072.03310.01040.314-0.6202-0.0533-0.09180.03510.8748-0.21240.07071.49420.101-0.17990.5738-0.20520.525-77.9922-13.891211.722
1020.3933-0.2698-0.17292.00170.15360.0782-0.17940.31460.12980.050.09470.026-0.1985-0.41260.15721.14470.0569-0.44150.888-0.09360.5172-90.78883.0661-2.1259
1031.2711-0.2850.16820.24680.10371.80370.17960.8882-0.0167-1.0162-0.14240.3689-0.0886-0.5747-0.00621.59730.2334-0.47181.56540.00180.5726-93.870413.2019-16.313
1043.25260.3142-0.56662.7404-0.11052.03640.31081.16220.1834-1.2155-0.0953-0.2671-0.0817-0.297-0.17851.38590.2198-0.04250.91680.13180.4076-74.551914.7681-10.2821
1053.17270.53930.7172.62310.11822.07320.00981.0205-0.5936-0.38660.2399-0.38390.6958-0.1366-0.1851.40760.2781-0.06670.9807-0.14020.3836-76.8475-0.1626-9.7194
1060.6403-0.1338-0.39682.99440.27750.2619-0.12740.7666-0.34620.02260.02740.2940.6769-0.8701-0.02040.8356-0.3007-0.19850.7522-0.09530.6385-104.54445.948234.971
1074.1405-1.8272-1.16065.1715-0.10925.37140.20930.0502-0.01180.6102-0.05440.23610.0748-0.8164-0.13840.7237-0.0884-0.09910.31410.08750.4244-105.269719.963747.8188
1088.87061.7616-0.8026.38690.66954.91730.22240.5550.2786-0.2088-0.24351.3365-0.2824-1.9983-0.00090.5750.1579-0.09441.12640.02550.8558-116.576326.485142.2588
1094.1561-0.1077-0.1384.1662-0.85644.6329-0.16590.8275-0.53910.46350.13531.1170.7817-1.7752-0.07930.6328-0.15470.06671.0731-0.18670.6838-116.203110.426241.4192
1101.848-1.4071-0.93292.1555-0.28644.42290.06050.4411-0.31690.7044-0.05920.74040.196-0.989-0.04150.938-0.4726-0.0431.08030.06760.7922-112.63579.218843.371
1110.66430.4681-0.08851.01170.38490.30470.16010.2422-0.0801-0.3846-0.30310.72480.3056-0.25890.1971.2497-0.2844-0.61011.919-0.3571.1576-118.1891-3.247211.5215
1120.0103-0.0993-0.02150.94750.20350.04390.24310.2647-0.3688-0.3554-0.20580.65770.4243-0.59160.04071.7311-0.5787-0.43942.0151-0.69691.5683-115.6593-15.84527.4448
1131.27160.08560.01231.8918-0.5630.28940.4084-0.2759-0.79240.4399-0.44150.85770.8116-0.95780.18821.5039-0.9023-0.14561.7248-0.53691.3217-115.1532-15.766326.3702
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 10 through 53 )
2X-RAY DIFFRACTION2chain 'A' and (resid 54 through 73 )
3X-RAY DIFFRACTION3chain 'A' and (resid 74 through 109 )
4X-RAY DIFFRACTION4chain 'A' and (resid 110 through 147 )
5X-RAY DIFFRACTION5chain 'A' and (resid 148 through 184 )
6X-RAY DIFFRACTION6chain 'A' and (resid 185 through 199 )
7X-RAY DIFFRACTION7chain 'A' and (resid 200 through 228 )
8X-RAY DIFFRACTION8chain 'A' and (resid 229 through 255 )
9X-RAY DIFFRACTION9chain 'A' and (resid 256 through 290 )
10X-RAY DIFFRACTION10chain 'B' and (resid 9 through 31 )
11X-RAY DIFFRACTION11chain 'B' and (resid 32 through 53 )
12X-RAY DIFFRACTION12chain 'B' and (resid 54 through 73 )
13X-RAY DIFFRACTION13chain 'B' and (resid 74 through 109 )
14X-RAY DIFFRACTION14chain 'B' and (resid 110 through 184 )
15X-RAY DIFFRACTION15chain 'B' and (resid 185 through 228 )
16X-RAY DIFFRACTION16chain 'B' and (resid 229 through 255 )
17X-RAY DIFFRACTION17chain 'B' and (resid 256 through 290 )
18X-RAY DIFFRACTION18chain 'C' and (resid 11 through 53 )
19X-RAY DIFFRACTION19chain 'C' and (resid 54 through 109 )
20X-RAY DIFFRACTION20chain 'C' and (resid 110 through 133 )
21X-RAY DIFFRACTION21chain 'C' and (resid 134 through 255 )
22X-RAY DIFFRACTION22chain 'C' and (resid 256 through 289 )
23X-RAY DIFFRACTION23chain 'D' and (resid 10 through 109 )
24X-RAY DIFFRACTION24chain 'D' and (resid 110 through 133 )
25X-RAY DIFFRACTION25chain 'D' and (resid 134 through 255 )
26X-RAY DIFFRACTION26chain 'D' and (resid 256 through 290 )
27X-RAY DIFFRACTION27chain 'E' and (resid 11 through 31 )
28X-RAY DIFFRACTION28chain 'E' and (resid 32 through 53 )
29X-RAY DIFFRACTION29chain 'E' and (resid 54 through 73 )
30X-RAY DIFFRACTION30chain 'E' and (resid 74 through 109 )
31X-RAY DIFFRACTION31chain 'E' and (resid 110 through 138 )
32X-RAY DIFFRACTION32chain 'E' and (resid 139 through 184 )
33X-RAY DIFFRACTION33chain 'E' and (resid 185 through 199 )
34X-RAY DIFFRACTION34chain 'E' and (resid 200 through 228 )
35X-RAY DIFFRACTION35chain 'E' and (resid 229 through 255 )
36X-RAY DIFFRACTION36chain 'E' and (resid 256 through 289 )
37X-RAY DIFFRACTION37chain 'F' and (resid 11 through 31 )
38X-RAY DIFFRACTION38chain 'F' and (resid 32 through 53 )
39X-RAY DIFFRACTION39chain 'F' and (resid 54 through 73 )
40X-RAY DIFFRACTION40chain 'F' and (resid 74 through 109 )
41X-RAY DIFFRACTION41chain 'F' and (resid 110 through 138 )
42X-RAY DIFFRACTION42chain 'F' and (resid 139 through 184 )
43X-RAY DIFFRACTION43chain 'F' and (resid 185 through 199 )
44X-RAY DIFFRACTION44chain 'F' and (resid 200 through 228 )
45X-RAY DIFFRACTION45chain 'F' and (resid 229 through 255 )
46X-RAY DIFFRACTION46chain 'F' and (resid 256 through 289 )
47X-RAY DIFFRACTION47chain 'G' and (resid 24 through 53 )
48X-RAY DIFFRACTION48chain 'G' and (resid 54 through 109 )
49X-RAY DIFFRACTION49chain 'G' and (resid 110 through 147 )
50X-RAY DIFFRACTION50chain 'G' and (resid 148 through 255 )
51X-RAY DIFFRACTION51chain 'G' and (resid 256 through 289 )
52X-RAY DIFFRACTION52chain 'H' and (resid 10 through 53 )
53X-RAY DIFFRACTION53chain 'H' and (resid 54 through 109 )
54X-RAY DIFFRACTION54chain 'H' and (resid 110 through 138 )
55X-RAY DIFFRACTION55chain 'H' and (resid 139 through 199 )
56X-RAY DIFFRACTION56chain 'H' and (resid 200 through 290 )
57X-RAY DIFFRACTION57chain 'I' and (resid 24 through 53 )
58X-RAY DIFFRACTION58chain 'I' and (resid 54 through 73 )
59X-RAY DIFFRACTION59chain 'I' and (resid 74 through 109 )
60X-RAY DIFFRACTION60chain 'I' and (resid 110 through 147 )
61X-RAY DIFFRACTION61chain 'I' and (resid 148 through 218 )
62X-RAY DIFFRACTION62chain 'I' and (resid 219 through 255 )
63X-RAY DIFFRACTION63chain 'I' and (resid 256 through 289 )
64X-RAY DIFFRACTION64chain 'J' and (resid 11 through 31 )
65X-RAY DIFFRACTION65chain 'J' and (resid 32 through 53 )
66X-RAY DIFFRACTION66chain 'J' and (resid 54 through 73 )
67X-RAY DIFFRACTION67chain 'J' and (resid 74 through 175 )
68X-RAY DIFFRACTION68chain 'J' and (resid 176 through 228 )
69X-RAY DIFFRACTION69chain 'J' and (resid 229 through 289 )
70X-RAY DIFFRACTION70chain 'K' and (resid 3 through 53 )
71X-RAY DIFFRACTION71chain 'K' and (resid 54 through 109 )
72X-RAY DIFFRACTION72chain 'K' and (resid 110 through 184 )
73X-RAY DIFFRACTION73chain 'K' and (resid 185 through 228 )
74X-RAY DIFFRACTION74chain 'K' and (resid 229 through 289 )
75X-RAY DIFFRACTION75chain 'L' and (resid 24 through 53 )
76X-RAY DIFFRACTION76chain 'L' and (resid 54 through 73 )
77X-RAY DIFFRACTION77chain 'L' and (resid 74 through 109 )
78X-RAY DIFFRACTION78chain 'L' and (resid 110 through 133 )
79X-RAY DIFFRACTION79chain 'L' and (resid 134 through 184 )
80X-RAY DIFFRACTION80chain 'L' and (resid 185 through 199 )
81X-RAY DIFFRACTION81chain 'L' and (resid 200 through 289 )
82X-RAY DIFFRACTION82chain 'M' and (resid 26 through 53 )
83X-RAY DIFFRACTION83chain 'M' and (resid 54 through 73 )
84X-RAY DIFFRACTION84chain 'M' and (resid 74 through 109 )
85X-RAY DIFFRACTION85chain 'M' and (resid 110 through 170 )
86X-RAY DIFFRACTION86chain 'M' and (resid 171 through 218 )
87X-RAY DIFFRACTION87chain 'M' and (resid 219 through 289 )
88X-RAY DIFFRACTION88chain 'N' and (resid 11 through 53 )
89X-RAY DIFFRACTION89chain 'N' and (resid 54 through 73 )
90X-RAY DIFFRACTION90chain 'N' and (resid 74 through 109 )
91X-RAY DIFFRACTION91chain 'N' and (resid 110 through 175 )
92X-RAY DIFFRACTION92chain 'N' and (resid 176 through 228 )
93X-RAY DIFFRACTION93chain 'N' and (resid 229 through 288 )
94X-RAY DIFFRACTION94chain 'O' and (resid 11 through 53 )
95X-RAY DIFFRACTION95chain 'O' and (resid 54 through 89 )
96X-RAY DIFFRACTION96chain 'O' and (resid 90 through 109 )
97X-RAY DIFFRACTION97chain 'O' and (resid 110 through 159 )
98X-RAY DIFFRACTION98chain 'O' and (resid 160 through 218 )
99X-RAY DIFFRACTION99chain 'O' and (resid 219 through 255 )
100X-RAY DIFFRACTION100chain 'O' and (resid 256 through 289 )
101X-RAY DIFFRACTION101chain 'P' and (resid 11 through 53 )
102X-RAY DIFFRACTION102chain 'P' and (resid 54 through 73 )
103X-RAY DIFFRACTION103chain 'P' and (resid 74 through 175 )
104X-RAY DIFFRACTION104chain 'P' and (resid 176 through 228 )
105X-RAY DIFFRACTION105chain 'P' and (resid 229 through 289 )
106X-RAY DIFFRACTION106chain 'Q' and (resid 24 through 109 )
107X-RAY DIFFRACTION107chain 'Q' and (resid 110 through 199 )
108X-RAY DIFFRACTION108chain 'Q' and (resid 200 through 218 )
109X-RAY DIFFRACTION109chain 'Q' and (resid 219 through 289 )
110X-RAY DIFFRACTION110chain 'R' and (resid 10 through 53 )
111X-RAY DIFFRACTION111chain 'R' and (resid 54 through 122 )
112X-RAY DIFFRACTION112chain 'R' and (resid 123 through 184 )
113X-RAY DIFFRACTION113chain 'R' and (resid 185 through 289 )

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