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- PDB-6hxh: Structure of the human ATP citrate lyase holoenzyme in complex wi... -

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Basic information

Entry
Database: PDB / ID: 6hxh
TitleStructure of the human ATP citrate lyase holoenzyme in complex with citrate, coenzyme A and Mg.ADP
ComponentsATP-citrate synthase,Human ATP citrate lyase
KeywordsLYASE / ATP citrate lyase / central metabolism / acetyl-Coa / citrate shuttle / rTCA cycle / citryl-CoA / lipogenesis
Function / homology
Function and homology information


ATP citrate synthase activity / ATP citrate synthase / Fatty acyl-CoA biosynthesis / citrate metabolic process / ChREBP activates metabolic gene expression / acetyl-CoA biosynthetic process / oxaloacetate metabolic process / coenzyme A metabolic process / lipid biosynthetic process / cholesterol biosynthetic process ...ATP citrate synthase activity / ATP citrate synthase / Fatty acyl-CoA biosynthesis / citrate metabolic process / ChREBP activates metabolic gene expression / acetyl-CoA biosynthetic process / oxaloacetate metabolic process / coenzyme A metabolic process / lipid biosynthetic process / cholesterol biosynthetic process / tricarboxylic acid cycle / fatty acid biosynthetic process / azurophil granule lumen / ficolin-1-rich granule lumen / Neutrophil degranulation / extracellular exosome / extracellular region / nucleoplasm / ATP binding / membrane / metal ion binding / cytosol
Similarity search - Function
ATP-citrate synthase / ATP-citrate synthase, citrate-binding domain / ATP citrate lyase citrate-binding / 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 ...ATP-citrate synthase / ATP-citrate synthase, citrate-binding domain / ATP citrate lyase citrate-binding / 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
Similarity search - Domain/homology
ADENOSINE-5'-DIPHOSPHATE / COENZYME A / CITRATE ANION / PHOSPHATE ION / ATP-citrate synthase
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.3 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 1.3Jan 24, 2024Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: ATP-citrate synthase,Human ATP citrate lyase
B: ATP-citrate synthase,Human ATP citrate lyase
C: ATP-citrate synthase,Human ATP citrate lyase
D: ATP-citrate synthase,Human ATP citrate lyase
E: ATP-citrate synthase,Human ATP citrate lyase
F: ATP-citrate synthase,Human ATP citrate lyase
G: ATP-citrate synthase,Human ATP citrate lyase
H: ATP-citrate synthase,Human ATP citrate lyase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)939,26356
Polymers927,0448
Non-polymers12,21948
Water28816
1
A: ATP-citrate synthase,Human ATP citrate lyase
B: ATP-citrate synthase,Human ATP citrate lyase
C: ATP-citrate synthase,Human ATP citrate lyase
D: ATP-citrate synthase,Human ATP citrate lyase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)469,63228
Polymers463,5224
Non-polymers6,11024
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area46060 Å2
ΔGint-344 kcal/mol
Surface area145400 Å2
MethodPISA
2
E: ATP-citrate synthase,Human ATP citrate lyase
F: ATP-citrate synthase,Human ATP citrate lyase
G: ATP-citrate synthase,Human ATP citrate lyase
H: ATP-citrate synthase,Human ATP citrate lyase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)469,63228
Polymers463,5224
Non-polymers6,11024
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area45480 Å2
ΔGint-337 kcal/mol
Surface area145590 Å2
MethodPISA
Unit cell
Length a, b, c (Å)150.364, 154.011, 154.087
Angle α, β, γ (deg.)91.53, 110.04, 107.46
Int Tables number1
Space group name H-MP1

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Components

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Protein , 1 types, 8 molecules ABCDEFGH

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


Mass: 115880.508 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Details: To enable crystallographic studies, a variant of human ACL was produced that lacked a flexible linker region (residues 426 - 487).,To enable crystallographic studies, a variant of human ACL ...Details: To enable crystallographic studies, a variant of human ACL was produced that lacked a flexible linker region (residues 426 - 487).,To enable crystallographic studies, a variant of human ACL was produced that lacked a flexible linker region (residues 426 - 487).
Source: (gene. exp.) Homo sapiens (human) / Gene: ACLY / Plasmid: pET-DUET / Production host: Escherichia coli (E. coli) / Strain (production host): BL21 / Variant (production host): DE3 / References: UniProt: P53396, ATP citrate synthase

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Non-polymers , 6 types, 64 molecules

#2: Chemical
ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 16 / Source method: obtained synthetically / Formula: Mg / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical
ChemComp-PO4 / PHOSPHATE ION


Mass: 94.971 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: PO4 / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical
ChemComp-FLC / CITRATE ANION


Mass: 189.100 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C6H5O7
#5: Chemical
ChemComp-COA / COENZYME A


Mass: 767.534 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C21H36N7O16P3S / Feature type: SUBJECT OF INVESTIGATION
#6: Chemical
ChemComp-ADP / ADENOSINE-5'-DIPHOSPHATE


Mass: 427.201 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C10H15N5O10P2 / Feature type: SUBJECT OF INVESTIGATION / Comment: ADP, energy-carrying molecule*YM
#7: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 16 / 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: 3.41 Å3/Da / Density % sol: 63.96 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / pH: 8.15
Details: 13.5% PEG3350 0.2 M Na2HPO4 pH 8.15 Protein sample buffer: 20 mM citrate pH 6.0 10 mM CoASH 50 mM Mg.ADP

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SLS / Beamline: X06SA / Wavelength: 0.999977 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Dec 10, 2017
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.999977 Å / Relative weight: 1
ReflectionResolution: 3.3→48.46 Å / Num. all: 1319341 / Num. obs: 176777 / % possible obs: 95.4 % / Redundancy: 7.5 % / Biso Wilson estimate: 105.25 Å2 / CC1/2: 0.997 / Rrim(I) all: 0.201 / Net I/σ(I): 8.38
Reflection shellResolution: 3.3→3.38 Å / Redundancy: 7.6 % / Mean I/σ(I) obs: 0.77 / Num. unique obs: 98495 / CC1/2: 0.283 / Rrim(I) all: 2.8 / % possible all: 95.7

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Processing

Software
NameVersionClassification
BUSTER2.10.2refinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 6hxi

6hxi


Resolution: 3.3→48.46 Å / Cor.coef. Fo:Fc: 0.96 / Cor.coef. Fo:Fc free: 0.945 / Rfactor Rfree error: 0 / Cross valid method: THROUGHOUT / σ(F): 0 / SU Rfree Blow DPI: 0.36
RfactorNum. reflection% reflectionSelection details
Rfree0.187 8667 4.92 %RANDOM
Rwork0.156 ---
obs0.157 176285 95.6 %-
Displacement parametersBiso mean: 127.4 Å2
Baniso -1Baniso -2Baniso -3
1--4.4302 Å21.8242 Å23.0565 Å2
2--16.1118 Å210.9122 Å2
3----11.6816 Å2
Refine analyzeLuzzati coordinate error obs: 0.35 Å
Refinement stepCycle: 1 / Resolution: 3.3→48.46 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms64032 0 760 16 64808
Refine LS restraints
Refine-IDTypeDev idealNumberRestraint functionWeight
X-RAY DIFFRACTIONt_bond_d0.0166336HARMONIC2
X-RAY DIFFRACTIONt_angle_deg1.1689984HARMONIC2
X-RAY DIFFRACTIONt_dihedral_angle_d23080SINUSOIDAL2
X-RAY DIFFRACTIONt_incorr_chiral_ct
X-RAY DIFFRACTIONt_pseud_angle
X-RAY DIFFRACTIONt_trig_c_planes1440HARMONIC2
X-RAY DIFFRACTIONt_gen_planes9856HARMONIC5
X-RAY DIFFRACTIONt_it66336HARMONIC20
X-RAY DIFFRACTIONt_nbd3SEMIHARMONIC5
X-RAY DIFFRACTIONt_omega_torsion2.83
X-RAY DIFFRACTIONt_other_torsion19.32
X-RAY DIFFRACTIONt_improper_torsion
X-RAY DIFFRACTIONt_chiral_improper_torsion8616SEMIHARMONIC5
X-RAY DIFFRACTIONt_sum_occupancies
X-RAY DIFFRACTIONt_utility_distance168HARMONIC1
X-RAY DIFFRACTIONt_utility_angle
X-RAY DIFFRACTIONt_utility_torsion
X-RAY DIFFRACTIONt_ideal_dist_contact77796SEMIHARMONIC4
LS refinement shellResolution: 3.3→3.39 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.259 617 4.7 %
Rwork0.234 12504 -
all0.236 13121 -
obs--96.35 %
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)
13.70450.7961-0.2682.1567-0.35113.29280.19290.8248-0.3104-0.4169-0.05220.02860.2291-0.1682-0.1406-0.25140.03740.02220.2998-0.0511-0.144461.1462104.9665-36.1939
21.81990.2578-2.12562.5517-0.86047.86210.42130.56040.3197-0.3545-0.08780.165-0.7694-0.3422-0.3335-0.13620.09080.15410.0930.1521-0.08656.0247123.685-23.8202
3-1.5965-2.74863.3671-1.58660.41943.3823-0.0877-0.0057-0.0593-0.0055-0.10910.16140.24760.04330.1968-0.1366-0.01840.00930.05-0.0834-0.016863.5531100.9254-17.7248
44.90740.3039-0.46714.4191-0.03962.10730.0804-0.2718-0.9391-0.0533-0.2659-0.57440.50730.69680.1856-0.29770.07590.09310.12020.1185-0.070469.883292.9273.449
52.54040.6171-1.16661.3973-0.88743.13220.3535-0.22630.27550.0863-0.5091-0.45-0.51890.76770.1556-0.2422-0.3176-0.0010.0735-0.0115-0.100463.5626118.622211.8707
65.11482.6109-3.23023.6114-3.45553.0672-0.2570.22280.1549-0.1589-0.2632-0.1637-0.19640.76130.5202-0.2182-0.1362-0.09780.44260.043-0.113964.0698103.138731.8602
70.64390.173-0.02740.97250.09461.34380.03470.1394-0.3475-0.2594-0.01920.19090.02510.09-0.0155-0.02830.0211-0.0199-0.0832-0.0733-0.005518.566479.841719.3442
83.64382.1059-1.08622.7138-0.25531.7468-0.1264-0.047-0.4019-0.0478-0.0151-0.05650.2373-0.23350.14150.01940.10730.0001-0.1432-0.05470.050813.986357.935525.9054
95.4204-1.57050.18794.2956-1.1942.6355-0.13710.2474-0.92980.1507-0.0840.16250.65070.16320.2211-0.1110.0656-0.0305-0.4657-0.03620.3995-6.466113.667221.5036
102.87490.0924-0.8957.9272-0.42143.7927-0.1556-0.45-0.99751.15750.17670.3160.44790.1571-0.02110.07380.1278-0.0521-0.26580.2970.1688-10.0322.979642.2534
11-1.0246-4.95352.6151-2.52354.12516.6695-0.08840.2303-0.0476-0.24690.08510.0630.13450.05860.00330.0168-0.035-0.0792-0.327-0.0690.3415-12.90131.469619.0744
124.7559-0.05240.16252.2096-0.16333.2893-0.08510.7919-0.0429-0.42680.21930.1364-0.0909-0.0422-0.1342-0.1555-0.10470.0204-0.04510.0457-0.0581-22.250352.090212.3386
133.21680.91960.51362.82140.31191.71760.1071-0.57640.13730.54760.00910.37780.2815-0.292-0.1162-0.09310.05180.1933-0.02220.0437-0.154-26.135256.033139.4048
142.98853.3584-0.58524.1951-0.3821.2523-0.4840.050.13970.11070.52830.18560.3025-0.2066-0.0443-0.15240.1359-0.0511-0.031-0.10620.2712-28.606377.455526.9495
150.7499-0.6088-0.12881.3637-0.23390.1485-0.07860.186-0.2074-0.14050.0797-0.02490.02140.235-0.0011-0.042-0.02110.04690-0.0743-0.089922.958882.538718.4066
161.95640.9414-0.84713.5383-1.01370.14-0.24430.2122-0.0238-0.32010.2677-0.22-0.03640.2634-0.02340.0568-0.0489-0.07350.1154-0.1227-0.121931.138894.31150.1388
173.7143-0.9993-0.18234.75160.00732.3547-0.2013-0.29550.850.16730.20090.1276-0.51610.35640.0004-0.20440.1662-0.2936-0.3118-0.07690.2846-23.0845157.070620.1097
181.7113-0.54090.16346.17520.40423.8271-0.12510.28560.5485-0.98970.1707-0.2622-0.41060.225-0.0456-0.08090.0423-0.2135-0.09940.19070.0941-17.7989146.97180.182
191.3608-3.29330.4291-2.2751-0.13563.5815-0.0975-0.04130.09380.14170.16750.3073-0.23560.1522-0.070.09030.2428-0.1821-0.2076-0.0037-0.0242-26.3014138.31421.634
204.2656-0.65690.3182.9235-0.12463.9506-0.1267-0.5706-0.19550.57460.15480.9041-0.1462-0.8389-0.0281-0.34310.2380.02260.08220.14770.0665-33.3453116.399326.5992
213.1621-0.62630.57913.3344-0.6591.85620.12450.4363-0.1961-0.61720.1880.8206-0.0282-0.4637-0.3125-0.18750.0422-0.3295-0.027-0.0228-0.155-26.5008111.15320.2653
222.1698-4.24641.02157.0344-5.82662.7813-0.21370.08340.2134-0.06790.39510.5642-0.2351-0.2169-0.1814-0.3414-0.0457-0.120.0283-0.14380.3943-27.759289.467612.9327
231.09840.28990.10332.04350.10131.32380.0413-0.1652-0.04470.02760.00370.0632-0.1374-0.0102-0.045-0.06850.0607-0.0197-0.0526-0.0272-0.148317.152996.861538.8338
243.34220.12970.95093.23410.66572.6265-0.0908-0.4253-0.13990.38060.157-0.04110.09510.0859-0.0662-0.05430.02780.05240.090.0439-0.125620.66487.025659.6492
254.26731.4493-0.91361.9994-0.43894.05760.0781-0.76540.36660.5137-0.05870.0796-0.11280.1017-0.0194-0.11910.1155-0.05830.16720.018-0.181137.914282.0463105.027
262.4083-1.19330.57983.5197-0.33964.8575-0.1403-0.3262-0.34410.20580.08260.16770.3247-0.00740.0577-0.0570.1058-0.04210.08550.1635-0.109941.220663.246892.1494
27-1.08333.4665-1.82856.2120.3136-1.61510.0591-0.06480.1110.1473-0.09340.2728-0.32820.07390.03430.03150.0709-0.11340.0564-0.0457-0.14245.564987.336688.6921
284.036-1.1343-0.45254.18460.57132.05410.0053-0.10140.6316-0.044-0.0665-0.4718-0.54390.32760.0612-0.1238-0.0826-0.1037-0.06580.0546-0.056756.591597.586470.8405
292.08740.02670.42711.6337-0.23592.63750.12960.0864-0.08090.0873-0.1039-0.34690.39870.6376-0.0257-0.21250.2212-0.0370.0547-0.005-0.082160.020671.643661.589
303.4768-1.69085.38033.9983-2.9566.4521-0.1709-0.0377-0.15080.2844-0.0952-0.21050.06460.41260.266-0.3666-0.06830.02980.37880.0975-0.098963.934287.787542.3938
310.69910.2617-0.47071.1684-0.23161.3104-0.0507-0.0925-0.06610.00270.04160.2127-0.0481-0.05060.0092-0.04120.05450.006-0.0834-0.0617-0.003812.874198.279836.1896
323.1173-1.11951.09871.7019-0.52263.4461-0.08350.01840.1039-0.1534-0.01450.4547-0.2954-0.34550.09790.00230.0097-0.035-0.0964-0.07780.00895.5604118.252126.7277
334.72162.1469-1.53424.04260.06934.23350.13670.8210.6387-0.83330.16320.1646-0.1733-0.0892-0.2999-0.0242-0.2128-0.04790.05720.2362-0.235622.2675163.383113.1206
342.09020.4507-0.02192.9041-0.19196.132-0.25760.4896-0.073-0.57110.1886-0.1420.34960.69980.06910.0043-0.08480.05040.0753-0.0477-0.203623.7946142.340722.1436
352.15322.0134-3.15342.3643-0.4825-3.006-0.01120.03490.2683-0.17220.06310.1696-0.2443-0.1677-0.052-0.0472-0.1124-0.0705-0.23380.04120.026314.5371163.683730.4057
363.7647-0.12830.62964.37640.8183.358-0.2048-0.39790.97180.251-0.04560.6931-0.6975-0.44960.2503-0.0940.0876-0.0374-0.25-0.18060.08882.4661167.289350.1759
372.30190.32930.51191.88080.54722.25930.1001-0.25670.03840.0811-0.17370.38990.1761-0.32880.0736-0.0807-0.06080.109-0.1353-0.0485-0.11255.8324140.054454.073
381.2106-0.15934.29851.66865.22718.9916-0.51030.4797-0.0743-0.00630.17310.316-0.0940.26550.33720.0128-0.09440.26830.3158-0.0913-0.1707-0.9036150.924975.6069
391.44780.1777-0.08851.25540.37370.9932-0.32450.16320.0831-0.17060.0921-0.0201-0.1049-0.00420.23240.12180.0583-0.0876-0.1018-0.1568-0.093145.8461174.036283.1406
402.65142.42191.21252.56592.05193.5575-0.5091-0.15310.3833-0.15040.01990.2652-0.71060.11820.48920.0730.1047-0.2031-0.2046-0.0734-0.025747.8793195.122793.5006
414.3439-1.58972.0934.97721.21773.4003-0.60090.86891.9608-0.8023-0.08771.009-0.80260.48110.6886-0.2539-0.3359-0.7272-0.44490.45440.816169.01239.502698.71
426.09152.54051.65668.2328-0.03582.7061-0.3129-0.50412.00480.4816-0.20611.3957-0.2037-0.05480.519-0.41950.0036-0.0949-0.3173-0.34580.402265.7361228.5056118.6296
430.1189-1.73171.186-0.8999-1.89533.3190.01350.04950.0981-0.0938-0.0402-0.1801-0.23240.21830.0267-0.0598-0.1961-0.2068-0.03630.1455-0.152675.5759221.759197.1634
445.60380.00941.04672.8250.12881.7922-0.07741.5156-0.2038-0.65560.1096-0.25620.0980.8765-0.0322-0.2317-0.03580.05810.3751-0.2212-0.33686.7036201.937492.0116
452.58120.75270.64142.65420.82351.98510.31270.0623-0.25910.3231-0.0275-0.51210.23570.4319-0.2852-0.11660.073-0.1511-0.0685-0.1254-0.147582.1037195.4408118.5568
460.8063.3257-1.74939.10744.98480.411-0.2885-0.2660.2361-0.14210.22330.00220.12630.34530.0652-0.15220.3103-0.1707-0.1553-0.1730.162887.8117175.0543105.8598
471.4515-0.25040.53741.68320.3251.4312-0.41470.15790.2581-0.20730.16140.0874-0.1634-0.02760.25330.09870.0678-0.0859-0.0477-0.1949-0.177742.1575171.644380.2812
481.67-0.3183.0862.90271.6522.8477-0.48130.3313-0.0423-0.42950.41340.031-0.29620.16880.0680.0873-0.15320.02980.0157-0.0525-0.231440.674163.770258.3536
491.6921.18510.34518.25863.30812.09740.5532-0.5089-0.59540.3419-0.0672-1.34970.5236-0.2475-0.486-0.19750.011-0.3143-0.21630.14870.162787.893696.920788.1165
502.22660.51390.15728.85050.93061.90850.3110.1915-0.2744-1.7059-0.0889-1.1691-0.1436-0.0302-0.22210.21470.31290.3542-0.296-0.0427-0.005688.9137109.421168.7512
51-0.7673.4002-1.38132.3631-1.82093.4156-0.0865-0.20370.04740.12390.1159-0.15470.3371-0.1336-0.02940.04480.2537-0.0483-0.33280.10060.143589.3056115.201892.7656
524.12080.58310.5784.2129-0.09743.51260.2158-0.97430.08650.8935-0.2184-0.8694-0.08760.20180.0026-0.16390.1634-0.1456-0.1-0.02310.031693.0136136.1459102.6716
532.9563-0.790.61464.48760.39891.44280.01840.10020.4121-0.8743-0.0209-1.4086-0.0530.3980.0025-0.13620.10210.4223-0.34550.10990.058495.5281144.905676.5494
542.1636-2.8355-1.20333.70711.35412.9607-0.3602-0.18820.23930.06160.2077-0.5515-0.0536-0.09060.1524-0.04870.0108-0.1216-0.4054-0.1780.339491.7717164.856191.7489
552.6497-0.30860.29731.39480.31121.5547-0.2274-0.2911-0.4510.13980.10310.0450.1556-0.10570.12430.06220.15140.0487-0.0879-0.1633-0.116940.8325154.082398.9822
565.0219-0.593-1.67421.85131.20841.1764-0.3157-0.4927-0.39350.24230.36420.16080.22560.1327-0.04850.0850.21360.00990.01690.0641-0.223729.6129159.7954118.902
574.25280.4806-1.01164.40081.02924.93710.0885-0.5339-0.69690.5635-0.1123-0.38560.52540.20520.0238-0.0086-0.1688-0.03030.06280.2881-0.1765-2.8996152.8943154.9232
581.8116-0.3276-1.59843.41180.14635.72090.2085-0.34220.08250.4111-0.1562-0.0305-0.2761-0.0942-0.0523-0.1291-0.08860.08810.05650.0594-0.1126-4.3856174.0843146.1148
59-3.951-0.53974.49764.5256-2.79994.9101-0.11640.1231-0.0527-0.0555-0.00770.11740.29190.11930.12420.1039-0.10160.1335-0.13610.0993-0.0248-3.9352151.5972135.9472
604.42820.20930.62063.8017-0.30562.7005-0.00870.2761-0.9972-0.18360.02710.25731.075-0.5409-0.01840.0489-0.13280.0591-0.2481-0.0048-0.0447-6.7159146.0712113.3192
612.56770.0026-0.28051.6780.15093.26420.08240.2629-0.0076-0.0074-0.04460.5404-0.1399-0.798-0.0378-0.13440.128-0.0035-0.0680.1179-0.1473-9.5173173.4573109.699
623.25082.2981-4.02270.92722.92534.222-0.4352-0.08960.06990.27670.21510.29980.1378-0.28740.22010.1140.0945-0.00790.34210.076-0.3713-4.5989162.907987.7063
632.6234-0.3730.05331.4450.40651.7933-0.3259-0.212-0.38830.23850.1478-0.05990.0736-0.05150.17810.05280.18950.0382-0.1501-0.1855-0.120345.7986152.899397.7553
645.0933-2.0369-2.11321.72380.74872.9957-0.3719-0.1907-0.68530.1268-0.0650.19960.37560.16890.43690.11320.0980.0892-0.3132-0.12210.041756.4252134.198688.7142
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1{ A|26 - A|115 }
2X-RAY DIFFRACTION2{ A|1 - A|25 A|116 - A|235 }
3X-RAY DIFFRACTION3{ A|236 - A|248 }
4X-RAY DIFFRACTION4{ A|249 - A|425 }
5X-RAY DIFFRACTION5{ A|487 - A|807 }
6X-RAY DIFFRACTION6{ A|808 - A|837 }
7X-RAY DIFFRACTION7{ A|838 - A|936 A|1055 - A|1101 }
8X-RAY DIFFRACTION8{ A|937 - A|1054 }
9X-RAY DIFFRACTION9{ B|26 - B|115 }
10X-RAY DIFFRACTION10{ B|1 - B|25 B|116 - B|235 }
11X-RAY DIFFRACTION11{ B|236 - B|248 }
12X-RAY DIFFRACTION12{ B|249 - B|425 }
13X-RAY DIFFRACTION13{ B|487 - B|807 }
14X-RAY DIFFRACTION14{ B|808 - B|837 }
15X-RAY DIFFRACTION15{ B|838 - B|936 B|1055 - B|1101 }
16X-RAY DIFFRACTION16{ B|937 - B|1054 }
17X-RAY DIFFRACTION17{ C|26 - C|115 }
18X-RAY DIFFRACTION18{ C|1 - C|25 C|116 - C|235 }
19X-RAY DIFFRACTION19{ C|236 - C|248 }
20X-RAY DIFFRACTION20{ C|249 - C|425 }
21X-RAY DIFFRACTION21{ C|487 - C|807 }
22X-RAY DIFFRACTION22{ C|808 - C|837 }
23X-RAY DIFFRACTION23{ C|838 - C|936 C|1055 - C|1101 }
24X-RAY DIFFRACTION24{ C|937 - C|1054 }
25X-RAY DIFFRACTION25{ D|26 - D|115 }
26X-RAY DIFFRACTION26{ D|1 - D|25 D|116 - D|235 }
27X-RAY DIFFRACTION27{ D|236 - D|248 }
28X-RAY DIFFRACTION28{ D|249 - D|425 }
29X-RAY DIFFRACTION29{ D|487 - D|807 }
30X-RAY DIFFRACTION30{ D|808 - D|837 }
31X-RAY DIFFRACTION31{ D|838 - D|936 D|1055 - D|1101 }
32X-RAY DIFFRACTION32{ D|937 - D|1054 }
33X-RAY DIFFRACTION33{ E|26 - E|115 }
34X-RAY DIFFRACTION34{ E|1 - E|25 E|116 - E|235 }
35X-RAY DIFFRACTION35{ E|236 - E|248 }
36X-RAY DIFFRACTION36{ E|249 - E|425 }
37X-RAY DIFFRACTION37{ E|487 - E|807 }
38X-RAY DIFFRACTION38{ E|808 - E|837 }
39X-RAY DIFFRACTION39{ E|838 - E|936 E|1055 - E|1101 }
40X-RAY DIFFRACTION40{ E|937 - E|1054 }
41X-RAY DIFFRACTION41{ F|26 - F|115 }
42X-RAY DIFFRACTION42{ F|1 - F|25 F|116 - F|235 }
43X-RAY DIFFRACTION43{ F|236 - F|248 }
44X-RAY DIFFRACTION44{ F|249 - F|425 }
45X-RAY DIFFRACTION45{ F|487 - F|807 }
46X-RAY DIFFRACTION46{ F|808 - F|837 }
47X-RAY DIFFRACTION47{ F|838 - F|936 F|1055 - F|1101 }
48X-RAY DIFFRACTION48{ F|937 - F|1054 }
49X-RAY DIFFRACTION49{ G|26 - G|115 }
50X-RAY DIFFRACTION50{ G|1 - G|25 G|116 - G|235 }
51X-RAY DIFFRACTION51{ G|236 - G|248 }
52X-RAY DIFFRACTION52{ G|249 - G|425 }
53X-RAY DIFFRACTION53{ G|487 - G|807 }
54X-RAY DIFFRACTION54{ G|808 - G|837 }
55X-RAY DIFFRACTION55{ G|838 - G|936 G|1055 - G|1101 }
56X-RAY DIFFRACTION56{ G|937 - G|1054 }
57X-RAY DIFFRACTION57{ H|26 - H|115 }
58X-RAY DIFFRACTION58{ H|1 - H|25 H|116 - H|235 }
59X-RAY DIFFRACTION59{ H|236 - H|248 }
60X-RAY DIFFRACTION60{ H|249 - H|425 }
61X-RAY DIFFRACTION61{ H|487 - H|807 }
62X-RAY DIFFRACTION62{ H|808 - H|837 }
63X-RAY DIFFRACTION63{ H|838 - H|936 H|1055 - H|1101 }
64X-RAY DIFFRACTION64{ H|937 - H|1054 }

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