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- PDB-6qcl: Citryl-CoA lyase core module of Chlorobium limicola ATP citrate l... -

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Basic information

Entry
Database: PDB / ID: 6qcl
TitleCitryl-CoA lyase core module of Chlorobium limicola ATP citrate lyase in complex with acetyl-CoA and L-malate
ComponentsATP-citrate lyase alpha-subunit
KeywordsLYASE / ATP citrate lyase / central metabolism / acetyl-Coa / citrate shuttle / rTCA cycle / citryl-CoA / lipogenesis
Function / homology
Function and homology information


acyltransferase activity, acyl groups converted into alkyl on transfer / citrate synthase (unknown stereospecificity) / tricarboxylic acid cycle / lipid metabolic process / lyase activity / ATP binding / cytoplasm
Similarity search - Function
ATP-citrate lyase/succinyl-CoA ligase / CoA-ligase / Citrate synthase-like, large alpha subdomain / CoA binding domain / Succinyl-CoA synthetase-like / CoA binding domain / CoA-binding / Citrate synthase / Citrate synthase-like, small alpha subdomain / Citrate synthase superfamily ...ATP-citrate lyase/succinyl-CoA ligase / CoA-ligase / Citrate synthase-like, large alpha subdomain / 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
ACETYL COENZYME *A / (2S)-2-hydroxybutanedioic acid / TRIETHYLENE GLYCOL / citrate synthase (unknown stereospecificity)
Similarity search - Component
Biological speciesChlorobium limicola (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.6 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
DepositionDec 28, 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_asym_id / _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.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr1_symmetry / _pdbx_struct_conn_angle.ptnr3_auth_asym_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.ptnr3_label_seq_id / _pdbx_struct_conn_angle.ptnr3_symmetry / _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.ptnr1_symmetry / _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 / _struct_conn.ptnr2_label_seq_id / _struct_conn.ptnr2_symmetry

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: ATP-citrate lyase alpha-subunit
B: ATP-citrate lyase alpha-subunit
C: ATP-citrate lyase alpha-subunit
D: ATP-citrate lyase alpha-subunit
E: ATP-citrate lyase alpha-subunit
F: ATP-citrate lyase alpha-subunit
G: ATP-citrate lyase alpha-subunit
H: ATP-citrate lyase alpha-subunit
hetero molecules


Theoretical massNumber of molelcules
Total (without water)235,47422
Polymers230,9308
Non-polymers4,54414
Water19,2041066
1
A: ATP-citrate lyase alpha-subunit
C: ATP-citrate lyase alpha-subunit
E: ATP-citrate lyase alpha-subunit
G: ATP-citrate lyase alpha-subunit
hetero molecules


Theoretical massNumber of molelcules
Total (without water)117,73711
Polymers115,4654
Non-polymers2,2727
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area31350 Å2
ΔGint-191 kcal/mol
Surface area35390 Å2
MethodPISA
2
B: ATP-citrate lyase alpha-subunit
D: ATP-citrate lyase alpha-subunit
F: ATP-citrate lyase alpha-subunit
H: ATP-citrate lyase alpha-subunit
hetero molecules


Theoretical massNumber of molelcules
Total (without water)117,73711
Polymers115,4654
Non-polymers2,2727
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area31350 Å2
ΔGint-191 kcal/mol
Surface area36010 Å2
MethodPISA
Unit cell
Length a, b, c (Å)102.730, 100.817, 105.012
Angle α, β, γ (deg.)90.00, 102.99, 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 lyase alpha-subunit


Mass: 28866.275 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Details: Prior the crystallization, the N-terminal sequence MGSSHHHHHHSSGLVPR was removed by thrombin cleavage.
Source: (gene. exp.) Chlorobium limicola (bacteria) / Gene: aclA / Plasmid: pET15b / Details (production host): N-terminal cleavable His-tag / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q9AJC4

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Non-polymers , 6 types, 1080 molecules

#2: Chemical ChemComp-CA / CALCIUM ION


Mass: 40.078 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Ca
#3: Chemical
ChemComp-LMR / (2S)-2-hydroxybutanedioic acid / L-Malate / Malic acid


Mass: 134.087 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C4H6O5 / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical
ChemComp-ACO / ACETYL COENZYME *A / Acetyl-CoA


Mass: 809.571 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C23H38N7O17P3S / Feature type: SUBJECT OF INVESTIGATION
#5: Chemical ChemComp-PG4 / TETRAETHYLENE GLYCOL / Polyethylene glycol


Mass: 194.226 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C8H18O5 / Comment: precipitant*YM
#6: Chemical ChemComp-PGE / TRIETHYLENE GLYCOL / Polyethylene glycol


Mass: 150.173 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C6H14O4
#7: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 1066 / 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: 2.29 Å3/Da / Density % sol: 46.4 %
Crystal growTemperature: 293 K / Method: vapor diffusion / pH: 5.1
Details: 0.2 M Calcium chloride 20% PEG 3350 pH 5.1 Protein buffer: 20 mM HEPES, pH 7.4 150 mM NaCl 10 mM acetyl-CoA 50 mM L-Malate

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: PETRA III, EMBL c/o DESY / Beamline: P13 (MX1) / Wavelength: 0.9762 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Sep 29, 2018
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9762 Å / Relative weight: 1
ReflectionResolution: 1.6→45.62 Å / Num. obs: 270869 / % possible obs: 98.8 % / Redundancy: 6.8 % / Biso Wilson estimate: 20.51 Å2 / CC1/2: 0.998 / Rrim(I) all: 0.126 / Net I/σ(I): 11.86
Reflection shellResolution: 1.6→1.7 Å / Redundancy: 6.9 % / Mean I/σ(I) obs: 1.31 / Num. unique obs: 43070 / CC1/2: 0.552 / Rrim(I) all: 0.1462 / % possible all: 97.6

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Processing

Software
NameVersionClassification
BUSTER2.10.3refinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 6hxj

6hxj


Resolution: 1.6→45.62 Å / Cor.coef. Fo:Fc: 0.962 / Cor.coef. Fo:Fc free: 0.956 / SU R Cruickshank DPI: 0.088 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.073 / SU Rfree Blow DPI: 0.071 / SU Rfree Cruickshank DPI: 0.071
RfactorNum. reflection% reflectionSelection details
Rfree0.177 13820 5.1 %RANDOM
Rwork0.157 ---
obs0.158 270868 98.8 %-
Displacement parametersBiso mean: 27.7 Å2
Baniso -1Baniso -2Baniso -3
1--3.1731 Å20 Å2-0.5593 Å2
2--2.1299 Å20 Å2
3---1.0432 Å2
Refine analyzeLuzzati coordinate error obs: 0.18 Å
Refinement stepCycle: 1 / Resolution: 1.6→45.62 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms15543 0 288 1066 16897
Refine LS restraints
Refine-IDTypeDev idealNumberRestraint functionWeight
X-RAY DIFFRACTIONt_bond_d0.0132410HARMONIC2
X-RAY DIFFRACTIONt_angle_deg1.0158788HARMONIC2
X-RAY DIFFRACTIONt_dihedral_angle_d7204SINUSOIDAL2
X-RAY DIFFRACTIONt_incorr_chiral_ct
X-RAY DIFFRACTIONt_pseud_angle
X-RAY DIFFRACTIONt_trig_c_planes374HARMONIC2
X-RAY DIFFRACTIONt_gen_planes4754HARMONIC5
X-RAY DIFFRACTIONt_it32410HARMONIC20
X-RAY DIFFRACTIONt_nbd0SEMIHARMONIC5
X-RAY DIFFRACTIONt_omega_torsion3.87
X-RAY DIFFRACTIONt_other_torsion14.36
X-RAY DIFFRACTIONt_improper_torsion
X-RAY DIFFRACTIONt_chiral_improper_torsion2140SEMIHARMONIC5
X-RAY DIFFRACTIONt_sum_occupancies33HARMONIC1
X-RAY DIFFRACTIONt_utility_distance
X-RAY DIFFRACTIONt_utility_angle
X-RAY DIFFRACTIONt_utility_torsion
X-RAY DIFFRACTIONt_ideal_dist_contact36965SEMIHARMONIC4
LS refinement shellResolution: 1.6→1.64 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.221 984 5.05 %
Rwork0.2117 18497 -
all0.2121 19481 -
obs--96.38 %
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)
11.38350.1276-0.05690.359-0.70972.37680.0601-0.004-0.10370.0204-0.10260.0610.0482-0.16970.0424-0.0706-0.0179-0.0124-0.0036-0.0266-0.0065-28.281748.0354-59.7111
21.34580.55150.42711.57610.07820.8456-0.08270.19760.0505-0.2225-0.02630.237-0.1126-0.1350.109-0.02210.0168-0.04810.0462-0.02180.0004-26.333356.9211-72.0758
31.03830.46930.10390.92550.23060.2981-0.03560.10850.1043-0.1179-0.0040.1536-0.0647-0.01420.0397-0.05910.0078-0.0187-0.04810.005-0.0764-11.445968.6508-64.0303
45.8161-2.18772.27710.68120.26262.24610.0913-0.18-0.0874-0.3831-0.4770.5407-0.5311-0.59920.3856-0.00010.184-0.13190.0558-0.15350.1131-27.352879.4325-59.0061
53.1175-1.9252-2.02832.93152.92786.0727-0.14630.17221.3985-0.18290.1196-0.0995-0.4482-0.23990.0267-0.13140.066-0.2457-0.23730.05540.2676-28.110381.2117-74.416
63.480.02191.62181.29620.31891.099-0.143-0.29550.22-0.12380.00120.2649-0.1854-0.15340.1419-0.07020.0337-0.0328-0.0663-0.0036-0.0561-17.866769.7188-64.6343
70.10120.16350.42531.72111.86251.6285-0.03470.05790.04360.11780.1386-0.0967-0.08220.2282-0.1040.0176-0.0280.00650.02510.0043-0.01097.626175.5185-53.9732
81.46730.58271.86632.05610.74821.12030.0871-0.2120.09050.1475-0.09520.03540.1126-0.26740.0081-0.019-0.03040.0208-0.0133-0.0189-0.03674.357783.9406-29.9007
90.5337-0.0885-0.12360.85290.36620.9078-0.06040.0036-0.11970.1395-0.10730.26160.2234-0.23350.1677-0.0625-0.05850.0684-0.0523-0.0555-0.0351-38.04977.2717-2.4092
101.61180.3132-0.04260.88810.1830.4097-0.10220.1291-0.02990.09640.02120.19140.0918-0.0660.081-0.0285-0.02510.0404-0.0197-0.0225-0.0216-32.72188.8599-1.2326
111.1953-1.002-0.95910.62060.77060.73260.0175-0.02320.03390.03690.0507-0.07890.03970.0522-0.06820.00590.0160.0164-0.01540.0039-0.0148-0.899-1.0317-11.0066
120.4420.29650.06480.8768-0.0070.27380.0574-0.03660.06560.1368-0.04830.0021-0.02430.0172-0.0091-0.0237-0.01320.009-0.0499-0.0082-0.0599-4.112270.9695-34.2728
130.9472-2.3326-2.08117.41313.67364.0774-0.1245-0.32560.27720.18140.15760.0271-0.5315-0.5187-0.03310.02860.1739-0.00130.1082-0.0967-0.0264-25.642874.0972-32.7647
144.6496-2.7965-0.34243.294-0.25513.86290.44640.221-0.6014-0.0479-0.44110.9198-0.2446-0.7337-0.0053-0.180.06470.0196-0.0652-0.1744-0.0574-28.388670.3564-22.5272
150.49850.05720.07180.56760.27530.69280.03080.0262-0.0130.0687-0.04290.08010.0364-0.1170.0121-0.0569-0.01060.0098-0.03460.0028-0.059-18.028853.5915-47.6566
160.3866-0.1053-0.04390.6594-0.03490.34350.01060.0098-0.0435-0.034-0.0188-0.0640.04180.04680.0083-0.02020.00990.0201-0.0241-0.0048-0.0216-6.35197.8864-22.0603
170.40850.34790.47944.77694.20154.8719-0.04080.1105-0.12780.12730.1379-0.03190.1426-0.0621-0.0972-0.0552-0.04380.00550.063-0.0358-0.0187-24.56564.7721-33.3526
186.21081.8272-0.62542.5357-0.51131.8494-0.07140.26130.4343-0.19810.11180.4381-0.0188-0.2653-0.0404-0.13420.0057-0.0268-0.0307-0.0116-0.1131-22.44329.4464-44.2566
190.2430.3480.01271.25830.73521.3058-0.04930.14280.0582-0.0105-0.00860.2030.0384-0.14580.0579-0.0882-0.0099-0.0014-0.0024-0.0127-0.0453-18.064911.5393-35.2249
201.4871-0.1175-0.52830.77880.10710.6321-0.0615-0.05420.1222-0.1256-0.01780.2578-0.1094-0.17760.0794-0.04980.0488-0.01760.0189-0.03790.0095-35.83532.1116-9.7418
211.51631.13931.25143.72341.56964.43450.0141-0.09070.08130.0596-0.03650.23880.0668-0.26130.0224-0.003-0.04860.0011-0.06220.0261-0.0836-15.658747.9037-30.2341
221.40860.7014-0.09051.536-0.10691.20640.1264-0.16290.02570.3657-0.1109-0.02430.12140.0107-0.01540.1024-0.0355-0.0236-0.01720.0167-0.0725-5.77756.027-22.6706
232.42210.48730.12274.4198-2.82664.18690.1731-0.1597-0.23610.3617-0.1828-0.12030.05580.14170.00970.0677-0.026-0.0338-0.03970.0163-0.06985.077362.9849-25.1365
240.64150.03290.13230.58560.09780.52520.01610.0180.07610.0047-0.03140.0253-0.0365-0.01990.0152-0.01240.00010.0027-0.02570.0012-0.0325-5.326372.9166-45.5751
252.3509-0.98691.25282.1657-0.79631.54980.08130.1656-0.2935-0.01970.0242-0.09060.14350.0899-0.1055-0.00210.011-0.0075-0.0117-0.02520.007810.607154.7462-42.6199
265.6144-1.2867-2.40537.5661-0.6883-0.8909-0.04110.2063-0.4678-0.21540.1209-0.72520.22830.4977-0.0797-0.07880.03420.04830.0469-0.10940.068322.661950.462-46.9
270.7325-1.2454-1.08821.0483-0.74882.2492-0.02350.09830.0164-0.0667-0.1041-0.0721-0.30050.22950.1276-0.0153-0.0683-0.0316-0.02240.0227-0.054816.687267.4993-44.5114
281.86490.90211.1794.49720.38125.45750.1024-0.1761-0.06750.5375-0.1378-0.3315-0.0123-0.07160.03540.0095-0.034-0.0768-0.03690.0298-0.071415.290663.3645-27.237
291.0646-0.00190.15370.90920.05810.4620.049-0.0044-0.06330.0852-0.0281-0.1002-0.02250.083-0.0209-0.0393-0.018-0.0142-0.03640.0023-0.07519.050762.7926-37.8832
300.69370.1027-0.15610.0178-0.3440.77540.04430.27460.3272-0.19330.1986-0.0514-0.24660.0005-0.24290.066-0.0452-0.00460.07060.0628-0.0296-3.69879.7662-66.2416
311.6084-1.4494-0.89082.47440.87831.49770.06130.1178-0.0327-0.1724-0.03230.059-0.2055-0.0221-0.02910.02550.00070.0502-0.05520.024-0.0479-12.006328.3513-33.0849
320.4254-0.0767-0.01120.36920.02810.58460.0057-0.00490.032-0.02110.0092-0.1071-0.0590.078-0.0149-0.0141-0.00670.0319-0.0253-0.0166-0.0124-3.053416.2764-17.179
335.0459-0.0941-2.18155.22620.60553.1239-0.2398-0.62830.00381.04580.2097-0.00170.14960.46140.03010.0180.1103-0.0087-0.02130.0416-0.150610.004519.4223-0.821
341.0720.47950.20161.18520.10110.5403-0.0305-0.0066-0.0101-0.00850.0088-0.1405-0.00630.10810.0217-0.0650.00830.0329-0.039-0.0068-0.05586.157915.965-14.2526
350.2813-0.01710.16990.7195-0.31151.9402-0.0574-0.1376-0.1070.36720.17510.07420.3857-0.174-0.11770.05050.00640.05240.01050.0373-0.057-20.6454-1.31866.5858
362.71831.6271.82661.79661.29942.0577-0.15730.36160.4865-0.26030.06420.2065-0.27380.12530.09310.0001-0.0363-0.0123-0.00220.0719-0.0337-2.892177.4513-71.0691
370.18920.98020.04371.86990.47031.6142-0.14210.1629-0.0017-0.31690.1448-0.0065-0.1180.1336-0.0028-0.01930.0085-0.01650.04160.002-0.0699-9.904959.8568-76.4108
380.5738-0.2411-0.22150.65060.26280.4269-0.01010.0446-0.0337-0.0136-0.02140.01770.0285-0.01710.0315-0.04050.0073-0.0022-0.0127-0.0059-0.0414-8.694747.0187-64.3957
39-0.1317-0.22140.48160.8814-0.79292.41150.0784-0.2061-0.08210.25460.00690.09690.0751-0.2565-0.08530.0431-0.04840.0238-0.00130.0142-0.0287-19.343549.9047-32.2853
403.6786-1.4948-0.79821.14410.56030.7026-0.1189-0.3111-0.36040.32810.0740.13850.2773-0.00820.0450.08390.01690.0549-0.0410.0484-0.0487-22.24511.00311.1997
410.9654-0.7177-0.81381.48370.76531.6186-0.1514-0.1693-0.06530.34690.06950.16020.2078-0.030.082-0.0122-0.00790.0519-0.0039-0.0258-0.0841-30.789618.441913.1108
420.3724-0.036-0.05810.80770.41530.4642-0.01270.04860.0066-0.0915-0.06170.0903-0.0439-0.07810.0745-0.02320.00410.00070.0051-0.0189-0.0147-28.392120.8643-11.9906
430.5810.6981.01491.0511.13221.74860.0325-0.0029-0.07510.08210.0107-0.13520.060.0329-0.0433-0.0011-0.0019-0.0019-0.0031-0.0206-0.0076-16.500131.15226.3216
442.0231-0.0371.52013.2531.8037.8485-0.0340.1202-0.0095-0.11570.046-0.0868-0.10770.2271-0.0119-0.0361-0.0266-0.0065-0.026-0.0036-0.0309-10.444142.99449.6162
451.88260.593-0.89250.41160.19941.53310.0028-0.16980.02050.032-0.0860.1046-0.0397-0.07770.0832-0.01430.01980.0107-0.0239-0.0389-0.0255-29.238936.78156.9863
463.21461.10880.07451.6388-0.25593.7876-0.1005-0.12570.17750.0912-0.06960.047-0.3305-0.10670.17010.00520.0097-0.0262-0.0183-0.0415-0.0101-22.080342.914210.8445
470.46850.0160.1991.09410.71510.7448-0.0034-0.0131-0.01250.0484-0.03280.07880.0128-0.07010.0362-0.0315-0.00640.0147-0.011-0.016-0.0382-26.919826.09672.1986
480.50410.5861-1.30930.8742-0.45591.87810.03670.22060.1252-0.24460.017-0.0443-0.1387-0.0769-0.05370.06920.0321-0.004-0.02730.021-0.0204-19.201429.0563-30.3566
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1{ A|351 - A|373 }
2X-RAY DIFFRACTION2{ A|374 - A|398 }
3X-RAY DIFFRACTION3{ A|399 - A|445 }
4X-RAY DIFFRACTION4{ A|446 - A|467 }
5X-RAY DIFFRACTION5{ A|468 - A|542 }
6X-RAY DIFFRACTION6{ A|543 - A|581 }
7X-RAY DIFFRACTION7{ A|582 - A|593 }
8X-RAY DIFFRACTION8{ A|594 - A|607 }
9X-RAY DIFFRACTION9{ B|352 - B|542 }
10X-RAY DIFFRACTION10{ B|543 - B|581 }
11X-RAY DIFFRACTION11{ B|582 - B|607 }
12X-RAY DIFFRACTION12{ C|347 - C|445 }
13X-RAY DIFFRACTION13{ C|446 - C|467 }
14X-RAY DIFFRACTION14{ C|468 - C|556 }
15X-RAY DIFFRACTION15{ C|557 - C|607 }
16X-RAY DIFFRACTION16{ D|347 - D|445 }
17X-RAY DIFFRACTION17{ D|446 - D|467 }
18X-RAY DIFFRACTION18{ D|468 - D|518 }
19X-RAY DIFFRACTION19{ D|519 - D|581 }
20X-RAY DIFFRACTION20{ D|582 - D|607 }
21X-RAY DIFFRACTION21{ E|352 - E|373 }
22X-RAY DIFFRACTION22{ E|374 - E|398 }
23X-RAY DIFFRACTION23{ E|399 - E|412 }
24X-RAY DIFFRACTION24{ E|413 - E|445 }
25X-RAY DIFFRACTION25{ E|446 - E|467 }
26X-RAY DIFFRACTION26{ E|468 - E|482 }
27X-RAY DIFFRACTION27{ E|483 - E|500 }
28X-RAY DIFFRACTION28{ E|501 - E|518 }
29X-RAY DIFFRACTION29{ E|519 - E|581 }
30X-RAY DIFFRACTION30{ E|582 - E|607 }
31X-RAY DIFFRACTION31{ F|352 - F|383 }
32X-RAY DIFFRACTION32{ F|384 - F|467 }
33X-RAY DIFFRACTION33{ F|468 - F|500 }
34X-RAY DIFFRACTION34{ F|501 - F|581 }
35X-RAY DIFFRACTION35{ F|582 - F|607 }
36X-RAY DIFFRACTION36{ G|347 - G|383 }
37X-RAY DIFFRACTION37{ G|384 - G|412 }
38X-RAY DIFFRACTION38{ G|413 - G|581 }
39X-RAY DIFFRACTION39{ G|582 - G|607 }
40X-RAY DIFFRACTION40{ H|347 - H|383 }
41X-RAY DIFFRACTION41{ H|384 - H|412 }
42X-RAY DIFFRACTION42{ H|413 - H|445 }
43X-RAY DIFFRACTION43{ H|446 - H|467 }
44X-RAY DIFFRACTION44{ H|468 - H|482 }
45X-RAY DIFFRACTION45{ H|483 - H|518 }
46X-RAY DIFFRACTION46{ H|519 - H|534 }
47X-RAY DIFFRACTION47{ H|535 - H|581 }
48X-RAY DIFFRACTION48{ H|582 - H|607 }

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