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- PDB-6hxl: Structure of the citryl-CoA lyase core module of human ATP citrat... -

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Basic information

Entry
Database: PDB / ID: 6hxl
TitleStructure of the citryl-CoA lyase core module of human ATP citrate lyase in complex with citrate and CoASH (space group P21)
ComponentsATP-citrate synthase
KeywordsLYASE / ATP citrate lyase / central metabolism / acetyl-Coa / citrate shuttle / rTCA cycle / citryl-CoA / lipogenesis
Function / homology
Function and homology information


ATP citrate synthase / ATP citrate synthase activity / citrate metabolic process / Fatty acyl-CoA biosynthesis / acetyl-CoA biosynthetic process / ChREBP activates metabolic gene expression / coenzyme A metabolic process / oxaloacetate metabolic process / negative regulation of ferroptosis / cholesterol biosynthetic process ...ATP citrate synthase / ATP citrate synthase activity / citrate metabolic process / Fatty acyl-CoA biosynthesis / acetyl-CoA biosynthetic process / ChREBP activates metabolic gene expression / coenzyme A metabolic process / oxaloacetate metabolic process / negative regulation of ferroptosis / cholesterol biosynthetic process / lipid biosynthetic process / fatty acid biosynthetic process / azurophil granule lumen / ficolin-1-rich granule lumen / ciliary basal body / Neutrophil degranulation / extracellular exosome / extracellular region / nucleoplasm / ATP binding / metal ion binding / membrane / cytosol
Similarity search - Function
ATP-citrate synthase / : / ATP-citrate synthase ATP-grasp domain / ATP-citrate synthase, citrate-binding domain / ATP citrate lyase citrate-binding / Cytochrome p450-Terp; domain 2 / Cytochrome P450-Terp, domain 2 / ATP-citrate lyase/succinyl-CoA ligase, active site / ATP-citrate lyase/succinyl-CoA ligase, conserved site / ATP-citrate lyase / succinyl-CoA ligases family active site. ...ATP-citrate synthase / : / ATP-citrate synthase ATP-grasp domain / ATP-citrate synthase, citrate-binding domain / ATP citrate lyase citrate-binding / Cytochrome p450-Terp; domain 2 / Cytochrome P450-Terp, domain 2 / ATP-citrate lyase/succinyl-CoA ligase, active site / ATP-citrate lyase/succinyl-CoA ligase, conserved site / ATP-citrate lyase / succinyl-CoA ligases family active site. / ATP-citrate lyase / succinyl-CoA ligases family signature 1. / Succinyl-CoA synthetase, beta subunit, conserved site / ATP-citrate lyase / succinyl-CoA ligases family signature 3. / ATP-citrate lyase/succinyl-CoA ligase / CoA-ligase / CoA binding domain / Succinyl-CoA synthetase-like / CoA binding domain / CoA-binding / Citrate synthase / Citrate synthase-like, small alpha subdomain / Citrate synthase superfamily / Citrate synthase, C-terminal domain / NAD(P)-binding domain superfamily / Orthogonal Bundle / Mainly Alpha
Similarity search - Domain/homology
OXIDIZED COENZYME A / COENZYME A / CITRATE ANION / DI(HYDROXYETHYL)ETHER / ATP-citrate synthase
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.35 Å
AuthorsVerstraete, K. / Verschueren, K.
Funding support Belgium, 1items
OrganizationGrant numberCountry
Research Foundation - Flanders1524918N Belgium
CitationJournal: Nature / Year: 2019
Title: Structure of ATP citrate lyase and the origin of citrate synthase in the Krebs cycle.
Authors: Verschueren, K.H.G. / Blanchet, C. / Felix, J. / Dansercoer, A. / De Vos, D. / Bloch, Y. / Van Beeumen, J. / Svergun, D. / Gutsche, I. / Savvides, S.N. / Verstraete, K.
History
DepositionOct 17, 2018Deposition site: PDBE / Processing site: PDBE
Revision 1.0Apr 10, 2019Provider: repository / Type: Initial release
Revision 1.1Apr 17, 2019Group: Data collection / Database references / Category: citation / citation_author / pdbx_database_proc
Item: _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.name
Revision 1.2May 8, 2019Group: Data collection / Database references
Category: citation / database_PDB_rev ...citation / database_PDB_rev / database_PDB_rev_record / pdbx_database_proc
Item: _citation.journal_volume / _citation.page_first / _citation.page_last
Revision 1.3May 1, 2024Group: Advisory / Data collection ...Advisory / Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_unobs_or_zero_occ_atoms
Item: _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: ATP-citrate synthase
B: ATP-citrate synthase
C: ATP-citrate synthase
D: ATP-citrate synthase
E: ATP-citrate synthase
F: ATP-citrate synthase
G: ATP-citrate synthase
H: ATP-citrate synthase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)247,63226
Polymers240,0648
Non-polymers7,56818
Water30,8601713
1
A: ATP-citrate synthase
B: ATP-citrate synthase
C: ATP-citrate synthase
D: ATP-citrate synthase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)123,96814
Polymers120,0324
Non-polymers3,93610
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area27360 Å2
ΔGint-196 kcal/mol
Surface area36560 Å2
MethodPISA
2
E: ATP-citrate synthase
F: ATP-citrate synthase
G: ATP-citrate synthase
H: ATP-citrate synthase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)123,66512
Polymers120,0324
Non-polymers3,6338
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area27060 Å2
ΔGint-174 kcal/mol
Surface area37400 Å2
MethodPISA
Unit cell
Length a, b, c (Å)67.711, 147.895, 113.688
Angle α, β, γ (deg.)90.00, 105.28, 90.00
Int Tables number4
Space group name H-MP1211

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Components

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Protein , 1 types, 8 molecules ABCDEFGH

#1: Protein
ATP-citrate synthase / ATP-citrate (pro-S-)-lyase / ACL / Citrate cleavage enzyme


Mass: 30008.025 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Details: Before crystallization, the N-terminal sequence MGSSHHHHHHSSGLVPR was removed by thrombin digestion.
Source: (gene. exp.) Homo sapiens (human) / Gene: ACLY / Plasmid: pET15b / Production host: Escherichia coli (E. coli) / References: UniProt: P53396, ATP citrate synthase

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Non-polymers , 7 types, 1731 molecules

#2: Chemical
ChemComp-COA / COENZYME A


Mass: 767.534 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C21H36N7O16P3S / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical
ChemComp-FLC / CITRATE ANION


Mass: 189.100 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C6H5O7 / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical ChemComp-PEG / DI(HYDROXYETHYL)ETHER


Mass: 106.120 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C4H10O3 / Feature type: SUBJECT OF INVESTIGATION
#5: Chemical ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: SO4 / Feature type: SUBJECT OF INVESTIGATION
#6: Chemical ChemComp-CAO / OXIDIZED COENZYME A


Mass: 783.534 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C21H36N7O17P3S / Feature type: SUBJECT OF INVESTIGATION
#7: Chemical ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C2H6O2
#8: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 1713 / 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: 2.15 Å3/Da / Density % sol: 42.84 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / pH: 7
Details: 21% PEG8000 0.1 M HEPES pH 7.0 0.15 M ammonium sulphate Protein sample buffer 20 mM HBS, 150 mM NaCl, pH 7.4 supplemented with 50 mM citrate pH 7.4 and 10 mM CoASH

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SLS / Beamline: X06DA / Wavelength: 1.00003 Å
DetectorType: DECTRIS PILATUS 2M-F / Detector: PIXEL / Date: Oct 25, 2017
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.00003 Å / Relative weight: 1
ReflectionResolution: 1.35→50 Å / Num. obs: 458935 / % possible obs: 97.4 % / Observed criterion σ(F): 3 / Observed criterion σ(I): 3 / Redundancy: 6.9 % / Biso Wilson estimate: 13 Å2 / CC1/2: 0.997 / Rpim(I) all: 0.072 / Rrim(I) all: 0.128 / Net I/av σ(I): 8.96 / Net I/σ(I): 8.96
Reflection shellResolution: 1.35→1.43 Å / Redundancy: 6.7 % / Rmerge(I) obs: 1.641 / Mean I/σ(I) obs: 1.05 / Num. unique obs: 71629 / CC1/2: 0.421 / Rpim(I) all: 1.041 / Rrim(I) all: 1.645 / % possible all: 94.2

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Processing

Software
NameVersionClassification
BUSTER2.10.2refinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: M. soehngenii ACL structure

Resolution: 1.35→47.85 Å / Cor.coef. Fo:Fc: 0.969 / Cor.coef. Fo:Fc free: 0.961 / Rfactor Rfree error: 0 / SU R Cruickshank DPI: 0.052 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.048 / SU Rfree Blow DPI: 0.049 / SU Rfree Cruickshank DPI: 0.048
RfactorNum. reflection% reflectionSelection details
Rfree0.174 23064 5.03 %RANDOM
Rwork0.156 ---
obs0.157 458802 97.5 %-
Displacement parametersBiso mean: 20.24 Å2
Baniso -1Baniso -2Baniso -3
1-0.622 Å20 Å20.0602 Å2
2---1.4075 Å20 Å2
3---0.7855 Å2
Refine analyzeLuzzati coordinate error obs: 0.15 Å
Refinement stepCycle: 1 / Resolution: 1.35→47.85 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms16312 0 478 1713 18503
Refine LS restraints
Refine-IDTypeDev idealNumberRestraint functionWeight
X-RAY DIFFRACTIONt_bond_d0.0134997HARMONIC2
X-RAY DIFFRACTIONt_angle_deg1.1163490HARMONIC2
X-RAY DIFFRACTIONt_dihedral_angle_d7874SINUSOIDAL2
X-RAY DIFFRACTIONt_incorr_chiral_ct
X-RAY DIFFRACTIONt_pseud_angle
X-RAY DIFFRACTIONt_trig_c_planes364HARMONIC2
X-RAY DIFFRACTIONt_gen_planes5122HARMONIC5
X-RAY DIFFRACTIONt_it34997HARMONIC20
X-RAY DIFFRACTIONt_nbd
X-RAY DIFFRACTIONt_omega_torsion3.89
X-RAY DIFFRACTIONt_other_torsion14
X-RAY DIFFRACTIONt_improper_torsion
X-RAY DIFFRACTIONt_chiral_improper_torsion2248SEMIHARMONIC5
X-RAY DIFFRACTIONt_sum_occupancies104HARMONIC1
X-RAY DIFFRACTIONt_utility_distance
X-RAY DIFFRACTIONt_utility_angle
X-RAY DIFFRACTIONt_utility_torsion
X-RAY DIFFRACTIONt_ideal_dist_contact41414SEMIHARMONIC4
LS refinement shellResolution: 1.35→1.39 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.24 1666 5.18 %
Rwork0.226 30527 -
all0.226 32193 -
obs--92.65 %
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)
11.03360.66810.43352.68291.07522.0811-0.04610.15710.1568-0.20760.02120.0024-0.06470.09790.0249-0.02970.00660.0022-0.00470.0615-0.021520.478221.2801-70.2809
20.86270.2557-0.3060.68390.04822.95310.02470.14290.1894-0.0220.06360.0817-0.1783-0.0888-0.0883-0.04480.01870.0084-0.04510.04690.015214.710824.3888-56.4071
30.4199-0.25970.02170.5856-0.04910.26520.00470.02210.01230.0291-0.01230.06450.0131-0.05330.0076-0.0445-0.00180.0039-0.04560.0018-0.033314.84826.0953-45.6115
46.1572-0.11610.5730.00290.1517-0.14640.2052-0.4951-0.39840.0443-0.07930.26450.2417-0.4137-0.1259-0.0047-0.0533-0.01540.07380.03130.0932-12.004113.2697-40.2862
50.393-0.2326-0.29421.4513-0.04020.33860.0117-0.035-0.0339-0.05450.04470.18170.0661-0.0156-0.0564-0.0118-0.02970.0036-0.0209-0.0083-0.02023.660411.56-35.2189
60.3272-0.29720.69331.6252-1.32221.58650.0116-0.14280.23070.14010.03430.0397-0.198-0.1361-0.0459-0.0240.03280.0229-0.0452-0.00260.01628.031727.7101-42.2617
72.2403-0.46880.47661.0604-0.04212.640.1035-0.13050.15430.0229-0.07580.0866-0.0038-0.1719-0.0277-0.052-0.01490.012-0.0383-0.015100.400119.1498-41.3798
81.6954-0.9993-0.83971.28640.88695.88420.07770.41280.0489-0.1471-0.02940.0071-0.3559-0.306-0.0482-0.09370.0431-0.01760.09270.0634-0.00611.571419.7276-60.7562
91.6715-0.5890.56981.0462-0.1750.87750.03520.01070.07750.0677-0.0347-0.0871-0.00960.0448-0.0005-0.04960.00810.0027-0.05210.0059-0.042223.332410.2933-46.1783
103.42851.4002-1.31521.2818-0.95960.5790.0638-0.1506-0.00790.2135-0.0406-0.05340.00520.046-0.02320.0247-0.00960.0073-0.01220.0057-0.038221.5396-11.9535-33.6399
110.6195-0.27020.62980.6864-0.25761.62240.06270.1505-0.1024-0.2242-0.07650.02760.14-0.030.01380.01550.026300.0012-0.0515-0.057118.9024-21.5676-74.2467
120.12830.0761-0.06411.2095-0.04732.4092-0.00920.0693-0.0694-0.14260.047-0.1040.1731-0.0175-0.0378-0.02160.00240.0098-0.0318-0.02390.007525.4501-27.5092-60.8121
130.4283-0.2213-0.02310.544900.16040.00830.0189-0.00790.0396-0.0246-0.0352-0.010.0220.0163-0.0295-0.0014-0.0038-0.02480.0048-0.027225.7274-11.1499-47.4469
146.1771-1.0703-0.79710.1571-1.2570.78150.0654-0.44850.60860.0118-0.1804-0.3331-0.27360.56440.115-0.0622-0.0747-0.02130.07960.01520.125852.7142-19.4019-43.6134
152.21710.3497-0.3643.05720.66071.47510.0423-0.0687-0.02030.0970.0336-0.2249-0.09180.0636-0.076-0.053-0.0124-0.0437-0.06580.0205-0.047637.3637-17.9626-38.5202
160.72190.1385-0.41471.14631.10352.6454-0.0184-0.0024-0.22380.0660.0754-0.08290.22490.1259-0.057-0.04080.0179-0.0153-0.0573-0.01010.025231.9881-32.792-47.9696
171.2003-0.3831-0.53650.759-0.28691.769-0.0061-0.079-0.1632-0.0046-0.0105-0.1179-0.04410.16470.0166-0.0467-0.0087-0.0118-0.02390.01120.016439.8661-24.7592-45.8222
180.5173-3.09533.61410.6819-2.23592.2125-0.0010.32840.0035-0.63580.1737-0.05130.1250.2846-0.17280.0135-0.05560.14110.0264-0.0720.021338.6865-22.1317-64.4241
191.6563-0.1579-0.31580.86140.14710.6770.03330.0644-0.06330.06-0.04880.07430.0064-0.08190.0155-0.02180.0029-0.001-0.02640.0039-0.015317.7915-15.2873-48.9949
201.27630.88880.37481.29651.03750.9860.0246-0.14370.01570.1863-0.07560.05310.031-0.04540.0510.0275-0.004-0.005-0.01360.0123-0.020718.46723.4875-32.3402
210.86650.33560.4051.58620.37661.34010.0383-0.0721-0.19070.1495-0.00690.08060.03230.0125-0.0314-0.0187-0.00930.0162-0.04780.0303-0.031316.6099-23.5283-37.7421
220.5426-0.12460.49811.2277-0.34091.31290.0272-0.0359-0.08760.01590.07170.13850.0778-0.0599-0.0989-0.0447-0.0078-0.0037-0.02960.01030.01519.686-26.5311-52.3263
230.46980.13770.03070.4575-0.10010.2444-0.00020.05940.0044-0.04130.01050.05830.0073-0.0355-0.0104-0.02060.01240.0003-0.00690.0012-0.023212.7119-8.5813-62.6379
240.9264-1.99152.701301.91411.4153-0.0090.13670.54530.01290.1487-0.0469-0.0427-0.5655-0.1397-0.09610.0490.02830.03050.08510.1598-14.8371-10.1127-67.2273
250.38320.95680.12021.3134-0.37851.22990.01770.15940.09610.01780.08940.2151-0.0919-0.1091-0.1071-0.0380.0212-0.0157-0.01240.0136-0.0320.4418-11.0357-72.5725
261.6790.7837-0.84142.7191-2.01661.90630.07290.1359-0.2347-0.14420.04010.12220.1495-0.0821-0.1129-0.0437-0.0137-0.0482-0.0592-0.029-0.00422.4263-28.0025-65.9206
272.38070.5686-1.08141.1832-0.95912.37310.01650.2171-0.1028-0.09390.03060.06450.0449-0.1963-0.0472-0.03880.0112-0.0173-0.0134-0.0139-0.0065-3.6426-18.547-66.0758
281.59750.4252-0.37680.7213-0.41510.5780.0676-0.0655-0.0436-0.045-0.03450.06590.00210.0091-0.0331-0.04470.0002-0.0079-0.0245-0.0093-0.024912.212-16.1072-56.9088
291.6717-1.20240.46172.2899-0.84850.1540.02910.11910.0515-0.2435-0.0352-0.08-0.02370.04880.00610.02150.00890.01780.02220.0255-0.055722.73367.819-75.2061
300.53470.1345-0.40840.89740.01251.32290.0185-0.07420.15510.11420.0183-0.0615-0.0427-0.0184-0.0368-0.0357-0.0086-0.0042-0.0573-0.0227-0.030523.58818.0356-34.7095
310.6132-0.37820.48021.2642-0.95942.8577-0.0480.0060.09950.1551-0.0247-0.111-0.22470.12720.0727-0.0425-0.017-0.0074-0.04720.01390.00430.47222.46-48.0048
320.3715-0.00220.16450.4992-0.13110.3555-0.00090.06620.022-0.0462-0.0439-0.06730.02450.08150.0448-0.03920.01690.0149-0.01560.0183-0.038127.04866.6807-61.6466
335.3262-3.0382.56462.5218-2.3122.02380.0892-0.2765-0.2849-0.0858-0.2617-0.33670.24920.5680.1725-0.25310.09080.10550.10430.43220.373756.349911.9174-64.8311
340.9011.9733-1.37634.1593-2.56553.6371-0.0692-0.0803-0.2165-0.15-0.1365-0.2240.12280.24380.2057-0.11330.03980.0521-0.03420.062-0.073241.638615.4484-71.7786
353.2913-0.12661.53661.76810.34313.89090.090.20830.3257-0.0143-0.1597-0.2513-0.210.16210.0697-0.0962-0.02720.0246-0.04980.08660.02237.652927.6811-60.6141
360.7713-0.1878-0.09040.8001-0.22532.55570.06940.13110.2625-0.0686-0.2547-0.28680.00150.31420.1854-0.08760.03220.03410.04330.13070.03944.68619.2399-63.4644
372.23610.2496-0.51921.76890.061.25490.0053-0.09120.08170.0297-0.06440.003-0.02790.26860.0592-0.0589-0.0035-0.02430.03760.04430.018442.122814.4161-44.811
381.3533-0.05740.23171.20260.23090.89480.02250.0070.1145-0.0817-0.06090.0246-0.0218-0.04280.0384-0.02860.01350.0108-0.02240.0239-0.026219.890811.9427-60.2985
392.5621-1.946-0.3793.16281.47762.25920.02120.1317-0.0308-0.2351-0.00320.05380.03360.0988-0.0180.01540.01370.00150.02130.003-0.063817.1886-7.5459-76.5788
400.6136-0.27750.61170.8714-0.12312.4297-0.02570.0832-0.1696-0.08870.1219-0.04240.0421-0.051-0.0962-0.02590.00190.0127-0.0506-0.0335-0.00616.19815.1904-14.3882
410.63070.31930.20360.6505-0.63753.30050.01280.1118-0.1297-0.04110.0896-0.03460.23770.0951-0.1024-0.03180.02830.0073-0.0618-0.02750.013322.468511.6569-0.9949
420.0252-0.1864-0.09150.59130.17240.3328-0.0222-0.0174-0.00610.01330.021-0.0911-0.01310.06830.0012-0.04670.00530.0084-0.04360.0014-0.00522.802129.251110.4659
432.5534-1.77910.25040.00080.9757-0.05370.0996-0.64240.3602-0.1293-0.0861-0.2101-0.01990.3571-0.0135-0.0964-0.07980.0490.2442-0.04490.096149.559822.346715.3501
442.596-0.6329-1.09683.12820.4034-0.0323-0.1014-0.36660.0407-0.0550.2301-0.348-0.0930.2342-0.1287-0.0706-0.0180.00880.0528-0.0363-0.020933.235423.426720.8615
450.3673-0.2367-0.79291.81161.01480.8839-0.0434-0.3337-0.18110.17540.0493-0.0570.13190.2321-0.0058-0.08990.05750.0082-0.05310.02120.025628.82937.873412.7641
464.4508-0.9118-1.13551.53160.32992.85130.0457-0.6628-0.1395-0.0038-0.0920.057-0.10960.22150.0463-0.1342-0.02630.01760.00910.0028-0.02836.606815.836813.7053
474.0435-0.690.88260.0286-1.95031.75660.04730.33880.13-0.19070.03130.05970.29160.2883-0.0786-0.06520.0469-0.0110.0799-0.04720.057135.57616.5714-5.1619
481.0992-0.2962-0.34650.8750.22321.4643-0.0201-0.0097-0.04750.030.01030.02280.0807-0.01390.0098-0.0480.01370.009-0.0610.0056-0.023514.057225.37879.9182
494.52432.02571.74071.4261.43470.61340.1965-0.3779-0.01330.3005-0.1330.04770.0656-0.078-0.06360.0273-0.0084-0.01960.0309-0.0058-0.012216.776847.178623.5578
500.5089-0.00960.0721.23980.53222.0042-0.051-0.1124-0.17260.02580.03760.04120.1010.10690.0134-0.03580.01280.0231-0.0370.0411-0.006213.599616.775820.9104
510.16450.2834-0.50672.30630.7851.9641-0.0506-0.0568-0.05940.07750.03380.07470.1685-0.03990.0168-0.01520.00410.0086-0.03430.00650.00617.007215.234912.0878
522.06431.6592-2.15522.8035-1.16264.3577-0.0162-0.00950.00210.04390.01150.09940.1886-0.11620.0047-0.0364-0.01010.0037-0.04630.00590.01836.632311.29331.7725
530.2690.0444-0.04470.54660.18190.6038-0.02460.0244-0.022-0.054-0.00220.0971-0.0947-0.15240.0268-0.02890.0298-0.0033-0.01610.0009-0.0131.972528.6282-6.807
540.65820.5602-0.94921.0913-1.28113.15010.04510.1167-0.0995-0.0232-0.05010.0388-0.0111-0.13260.005-0.0559-0.0140.005-0.0163-0.0046-0.0196-0.109811.9763-10.5717
551.38010.2282-1.07170.78180.05213.30860.01370.2806-0.1042-0.0768-0.12730.1369-0.0778-0.45660.1136-0.0780.0276-0.00870.0454-0.04030.0009-7.0817.271-7.5277
561.73390.26520.04531.35260.36551.28540.0009-0.1154-0.00970.0419-0.0256-0.02740.0149-0.23020.0247-0.06480.00810.01740.0076-0.00750.0001-4.836721.205410.9584
570.54070.426-0.2711.4208-0.43650.841-0.09810.0493-0.0474-0.2030.0852-0.0239-0.02190.06220.013-0.0068-0.0267-0.0006-0.0509-0.0219-0.060518.144334.0032-11.4207
580.58710.0051-0.81140.6861-1.16092.133-0.09630.11370.0952-0.26170.1608-0.01640.1074-0.0751-0.06460.0101-0.0142-0.0083-0.05160.0193-0.02718.188259.1559-16.0611
590.70650.06020.08380.75850.86812.67640.01360.04210.0136-0.05930.0837-0.0261-0.1676-0.0579-0.0973-0.03750.0116-0.0099-0.07750.0111-0.015911.972463.7484-2.765
600.0993-0.01930.08530.4057-0.2080.3031-0.0273-0.02390.01860.01090.02320.02990.0032-0.05860.0041-0.01860.0075-0.0051-0.0195-0.0048-0.00212.008546.5189.9482
612.5332-0.80441.30710.5287-0.26991.43260.0628-0.1848-0.1922-0.01040.04760.19790.1449-0.2016-0.1105-0.0386-0.00710.0122-0.00680.02620.0099-6.449453.89516.7733
62-0.3602-0.49482.32840.9589-2.12243.2773-0.0902-0.1991-0.02070.14550.13060.0965-0.2167-0.305-0.0405-0.03490.06450.01680.00420.0211-0.00845.474768.464710.0663
630.8533-0.9450.10291.2429-0.33451.7471-0.003-0.07650.07980.03210.0028-0.01240.0534-0.06280.0002-0.0395-0.00860.0057-0.00840.0210.0089-2.380560.421211.8391
642.4885-2.0852-0.58480.00131.0242.82170.17950.1383-0.1473-0.17310.0640.058-0.2077-0.2398-0.2436-0.04970.0254-0.00230.00720.04340.0858-1.270458.2747-6.94
651.0418-0.0020.48290.61180.04511.2513-0.0337-0.0050.08080.0154-0.0095-0.0598-0.05770.02980.0432-0.0350.01-0.0068-0.0511-0.0079-0.01520.605650.87988.6845
661.70780.8116-1.02150.5538-1.02970.18330.1076-0.2384-0.00130.2065-0.0948-0.0678-0.06720.0507-0.01280.0365-0.01680.00760.02980.0010.008819.097331.373323.845
670.51760.2376-0.66181.1338-0.44051.8696-0.014-0.14080.12880.08510.03260.0093-0.0888-0.0489-0.0186-0.02360.0009-0.0226-0.0308-0.0375-0.004320.797860.222719.0026
680.63570.0976-0.04741.5424-0.32791.95250.0019-0.04370.11110.0515-0.0129-0.0744-0.13980.0820.011-0.0276-0.0021-0.0096-0.0425-0.01540.003527.329661.03910.2338
691.15351.42571.38942.00120.97233.05370.01150.0022-0.0126-0.04690.0355-0.139-0.16650.0803-0.0469-0.0139-0.01090-0.042-0.01290.024827.619764.2289-0.4855
700.3120.41670.19580.6070.12440.4203-0.09480.0282-0.0369-0.08270.0708-0.06040.02920.08590.024-0.01230.0010.0033-0.0434-0.0101-0.027224.238545.22-6.0749
712.25790.14682.84121.1427-0.93243.9340.21560.564-0.2444-0.1728-0.1478-0.11880.31670.7368-0.0677-0.06240.12220.00250.1552-0.0621-0.043345.710451.7222-14.186
722.3936-0.14010.55831.08460.6462.03690.1370.20680.1071-0.0487-0.0442-0.1842-0.01950.0541-0.0928-0.0732-0.0212-0.0006-0.06690.0067-0.005434.656566.1826-7.6603
732.1053-0.29071.06290.63990.06872.03320.11330.44640.052-0.131-0.1472-0.02830.07430.40750.0339-0.04560.0318-0.00150.06820.0087-0.023841.716557.8964-9.08
741.67950.53170.86430.81930.19041.07170.0002-0.05250.0188-0.09130.0026-0.00710.01810.0185-0.0028-0.04410.0032-0.0011-0.0656-0.0034-0.035125.723852.31220.5633
751.7994-2.2125-0.44213.48661.63860.68080.04260.1337-0.056-0.3031-0.06440.0607-0.0735-0.0120.02180.0298-0.01520.0245-0.032-0.0106-0.020814.29629.2382-18.818
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1{ A|837 - A|867 }
2X-RAY DIFFRACTION2{ A|868 - A|896 }
3X-RAY DIFFRACTION3{ A|897 - A|952 }
4X-RAY DIFFRACTION4{ A|953 - A|965 }
5X-RAY DIFFRACTION5{ A|966 - A|984 }
6X-RAY DIFFRACTION6{ A|985 - A|1001 }
7X-RAY DIFFRACTION7{ A|1002 - A|1039 }
8X-RAY DIFFRACTION8{ A|1040 - A|1055 }
9X-RAY DIFFRACTION9{ A|1056 - A|1079 }
10X-RAY DIFFRACTION10{ A|1080 - A|1097 }
11X-RAY DIFFRACTION11{ B|837 - B|867 }
12X-RAY DIFFRACTION12{ B|868 - B|896 }
13X-RAY DIFFRACTION13{ B|897 - B|952 }
14X-RAY DIFFRACTION14{ B|953 - B|965 }
15X-RAY DIFFRACTION15{ B|966 - B|984 }
16X-RAY DIFFRACTION16{ B|985 - B|1001 }
17X-RAY DIFFRACTION17{ B|1002 - B|1039 }
18X-RAY DIFFRACTION18{ B|1040 - B|1055 }
19X-RAY DIFFRACTION19{ B|1056 - B|1078 }
20X-RAY DIFFRACTION20{ B|1079 - B|1097 }
21X-RAY DIFFRACTION21{ C|836 - C|867 }
22X-RAY DIFFRACTION22{ C|868 - C|896 }
23X-RAY DIFFRACTION23{ C|897 - C|952 }
24X-RAY DIFFRACTION24{ C|953 - C|965 }
25X-RAY DIFFRACTION25{ C|966 - C|984 }
26X-RAY DIFFRACTION26{ C|985 - C|1001 }
27X-RAY DIFFRACTION27{ C|1002 - C|1039 }
28X-RAY DIFFRACTION28{ C|1040 - C|1078 }
29X-RAY DIFFRACTION29{ C|1080 - C|1097 }
30X-RAY DIFFRACTION30{ D|837 - D|867 }
31X-RAY DIFFRACTION31{ D|868 - D|896 }
32X-RAY DIFFRACTION32{ D|897 - D|951 }
33X-RAY DIFFRACTION33{ D|952 - D|965 }
34X-RAY DIFFRACTION34{ D|966 - D|984 }
35X-RAY DIFFRACTION35{ D|985 - D|1001 }
36X-RAY DIFFRACTION36{ D|1002 - D|1039 }
37X-RAY DIFFRACTION37{ D|1040 - D|1055 }
38X-RAY DIFFRACTION38{ D|1056 - D|1079 }
39X-RAY DIFFRACTION39{ D|1080 - D|1097 }
40X-RAY DIFFRACTION40{ E|837 - E|867 }
41X-RAY DIFFRACTION41{ E|868 - E|896 }
42X-RAY DIFFRACTION42{ E|897 - E|952 }
43X-RAY DIFFRACTION43{ E|953 - E|966 }
44X-RAY DIFFRACTION44{ E|967 - E|984 }
45X-RAY DIFFRACTION45{ E|985 - E|1001 }
46X-RAY DIFFRACTION46{ E|1002 - E|1039 }
47X-RAY DIFFRACTION47{ E|1040 - E|1055 }
48X-RAY DIFFRACTION48{ E|1056 - E|1079 }
49X-RAY DIFFRACTION49{ E|1080 - E|1097 }
50X-RAY DIFFRACTION50{ F|837 - F|867 }
51X-RAY DIFFRACTION51{ F|868 - F|883 }
52X-RAY DIFFRACTION52{ F|884 - F|896 }
53X-RAY DIFFRACTION53{ F|897 - F|974 }
54X-RAY DIFFRACTION54{ F|975 - F|1001 }
55X-RAY DIFFRACTION55{ F|1002 - F|1039 }
56X-RAY DIFFRACTION56{ F|1040 - F|1055 }
57X-RAY DIFFRACTION57{ F|1056 - F|1096 }
58X-RAY DIFFRACTION58{ G|836 - G|867 }
59X-RAY DIFFRACTION59{ G|868 - G|896 }
60X-RAY DIFFRACTION60{ G|897 - G|951 }
61X-RAY DIFFRACTION61{ G|952 - G|984 }
62X-RAY DIFFRACTION62{ G|985 - G|1001 }
63X-RAY DIFFRACTION63{ G|1002 - G|1039 }
64X-RAY DIFFRACTION64{ G|1040 - G|1055 }
65X-RAY DIFFRACTION65{ G|1056 - G|1078 }
66X-RAY DIFFRACTION66{ G|1079 - G|1097 }
67X-RAY DIFFRACTION67{ H|837 - H|867 }
68X-RAY DIFFRACTION68{ H|868 - H|883 }
69X-RAY DIFFRACTION69{ H|884 - H|896 }
70X-RAY DIFFRACTION70{ H|897 - H|951 }
71X-RAY DIFFRACTION71{ H|952 - H|984 }
72X-RAY DIFFRACTION72{ H|985 - H|1001 }
73X-RAY DIFFRACTION73{ H|1002 - H|1039 }
74X-RAY DIFFRACTION74{ H|1040 - H|1078 }
75X-RAY DIFFRACTION75{ H|1079 - H|1098 }

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