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- PDB-2qfw: Crystal structure of Saccharomyces cerevesiae mitochondrial NADP(... -

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Basic information

Entry
Database: PDB / ID: 2qfw
TitleCrystal structure of Saccharomyces cerevesiae mitochondrial NADP(+)-dependent isocitrate dehydrogenase in complex with isocitrate
ComponentsIsocitrate dehydrogenase [NADP]
KeywordsOXIDOREDUCTASE / Rossmann fold
Function / homology
Function and homology information


NADPH regeneration / Peroxisomal protein import / glutamate biosynthetic process / isocitrate metabolic process / isocitrate dehydrogenase (NADP+) / isocitrate dehydrogenase (NADP+) activity / NADP metabolic process / glyoxylate cycle / mitochondrial nucleoid / tricarboxylic acid cycle ...NADPH regeneration / Peroxisomal protein import / glutamate biosynthetic process / isocitrate metabolic process / isocitrate dehydrogenase (NADP+) / isocitrate dehydrogenase (NADP+) activity / NADP metabolic process / glyoxylate cycle / mitochondrial nucleoid / tricarboxylic acid cycle / Neutrophil degranulation / NAD binding / magnesium ion binding / mitochondrion
Similarity search - Function
Isocitrate dehydrogenase NADP-dependent / Isopropylmalate Dehydrogenase / Isopropylmalate Dehydrogenase / Isocitrate/isopropylmalate dehydrogenase, conserved site / Isocitrate and isopropylmalate dehydrogenases signature. / Isopropylmalate dehydrogenase-like domain / Isocitrate/isopropylmalate dehydrogenase / Isocitrate/isopropylmalate dehydrogenase / 3-Layer(aba) Sandwich / Alpha Beta
Similarity search - Domain/homology
ISOCITRIC ACID / Isocitrate dehydrogenase [NADP], mitochondrial
Similarity search - Component
Biological speciesSaccharomyces cerevisiae (brewer's yeast)
MethodX-RAY DIFFRACTION / MOLECULAR REPLACEMENT / Resolution: 2.6 Å
AuthorsPeng, Y.J. / Ding, J.P.
CitationJournal: Protein Sci. / Year: 2008
Title: Structural studies of Saccharomyces cerevesiae mitochondrial NADP-dependent isocitrate dehydrogenase in different enzymatic states reveal substantial conformational changes during the catalytic reaction
Authors: Peng, Y.J. / Zhong, C. / Huang, W. / Ding, J.P.
History
DepositionJun 28, 2007Deposition site: RCSB / Processing site: PDBJ
Revision 1.0Jul 1, 2008Provider: repository / Type: Initial release
Revision 1.1Jul 13, 2011Group: Advisory / Version format compliance
Revision 1.2Oct 25, 2023Group: 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 / struct_ref_seq_dif / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Isocitrate dehydrogenase [NADP]
B: Isocitrate dehydrogenase [NADP]
C: Isocitrate dehydrogenase [NADP]
D: Isocitrate dehydrogenase [NADP]
E: Isocitrate dehydrogenase [NADP]
F: Isocitrate dehydrogenase [NADP]
hetero molecules


Theoretical massNumber of molelcules
Total (without water)290,01112
Polymers288,8596
Non-polymers1,1536
Water20,8611158
1
A: Isocitrate dehydrogenase [NADP]
B: Isocitrate dehydrogenase [NADP]
hetero molecules


Theoretical massNumber of molelcules
Total (without water)96,6704
Polymers96,2862
Non-polymers3842
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area7940 Å2
ΔGint-49 kcal/mol
Surface area32400 Å2
MethodPISA
2
C: Isocitrate dehydrogenase [NADP]
D: Isocitrate dehydrogenase [NADP]
hetero molecules


Theoretical massNumber of molelcules
Total (without water)96,6704
Polymers96,2862
Non-polymers3842
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area7780 Å2
ΔGint-51 kcal/mol
Surface area33270 Å2
MethodPISA
3
E: Isocitrate dehydrogenase [NADP]
F: Isocitrate dehydrogenase [NADP]
hetero molecules


Theoretical massNumber of molelcules
Total (without water)96,6704
Polymers96,2862
Non-polymers3842
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area7860 Å2
ΔGint-50 kcal/mol
Surface area32730 Å2
MethodPISA
Unit cell
Length a, b, c (Å)74.699, 97.886, 190.651
Angle α, β, γ (deg.)90.000, 98.950, 90.000
Int Tables number4
Space group name H-MP1211

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Components

#1: Protein
Isocitrate dehydrogenase [NADP] / Idp1p / Oxalosuccinate decarboxylase / IDH / NADP+ / -specific ICDH / IDP


Mass: 48143.086 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Saccharomyces cerevisiae (brewer's yeast)
Strain: YPH499 / Gene: IDP1 / Plasmid: pET-3E-His / Production host: Escherichia coli (E. coli) / Strain (production host): BL21 (DE3) pLysS
References: UniProt: P21954, isocitrate dehydrogenase (NADP+)
#2: Chemical
ChemComp-ICT / ISOCITRIC ACID / Isocitric acid


Mass: 192.124 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C6H8O7
#3: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 1158 / 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: 2.38 Å3/Da / Density % sol: 48.38 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7.2
Details: 0.1M HEPES-Na, 0.2M Li2SO4, 0.1M NaF, 20% PEG 4000, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K

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Data collection

DiffractionMean temperature: 95 K
Diffraction sourceSource: ROTATING ANODE / Type: RIGAKU RUH3R / Wavelength: 1.5418 Å
DetectorType: RIGAKU RAXIS IV++ / Detector: IMAGE PLATE / Date: Aug 22, 2005 / Details: MSC confocal max-flux optics
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.5418 Å / Relative weight: 1
ReflectionResolution: 2.6→19.9 Å / Num. obs: 82166 / % possible obs: 98.4 % / Redundancy: 2.62 % / Biso Wilson estimate: 64.9 Å2 / Rmerge(I) obs: 0.06 / Rsym value: 0.06 / Χ2: 1.06 / Net I/σ(I): 9 / Scaling rejects: 11366
Reflection shellResolution: 2.6→2.69 Å / Redundancy: 2.66 % / Rmerge(I) obs: 0.228 / Mean I/σ(I) obs: 2 / Num. measured all: 22349 / Num. unique all: 8296 / Rsym value: 0.06 / Χ2: 0.59 / % possible all: 99.9

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Phasing

Phasing MRCor.coef. Fo:Fc: 0.641 / Packing: 0.595
Highest resolutionLowest resolutionMethodReflection percentσ(F)
Translation4 Å10 Ågeneral96.5 2

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Processing

Software
NameVersionClassificationNB
d*TREK7.1SSIdata scaling
CNSrefinement
REFMACrefinement
PDB_EXTRACT2data extraction
CrystalCleardata collection
CrystalCleardata reduction
CNSphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 1LWD
Resolution: 2.6→20 Å / Cor.coef. Fo:Fc: 0.931 / Cor.coef. Fo:Fc free: 0.887 / SU B: 14.637 / SU ML: 0.299 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.401 / Stereochemistry target values: MAXIMUM LIKELIHOOD
RfactorNum. reflection% reflectionSelection details
Rfree0.292 4154 5.1 %RANDOM
Rwork0.232 ---
obs0.235 82147 98.38 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK
Displacement parametersBiso mean: 51.646 Å2
Baniso -1Baniso -2Baniso -3
1-1.39 Å20 Å2-2.13 Å2
2---0.79 Å20 Å2
3----1.25 Å2
Refine analyze
FreeObs
Luzzati coordinate error0.52 Å0.42 Å
Luzzati d res low-5 Å
Luzzati sigma a0.57 Å0.44 Å
Refinement stepCycle: LAST / Resolution: 2.6→20 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms19452 0 78 1158 20688
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0050.02219904
X-RAY DIFFRACTIONr_angle_refined_deg0.891.96926847
X-RAY DIFFRACTIONr_dihedral_angle_1_deg3.94152451
X-RAY DIFFRACTIONr_chiral_restr0.0590.22994
X-RAY DIFFRACTIONr_gen_planes_refined0.0020.0214708
X-RAY DIFFRACTIONr_nbd_refined0.1870.210316
X-RAY DIFFRACTIONr_xyhbond_nbd_refined0.1070.21455
X-RAY DIFFRACTIONr_symmetry_vdw_refined0.1590.283
X-RAY DIFFRACTIONr_symmetry_hbond_refined0.0990.221
X-RAY DIFFRACTIONr_mcbond_it0.6931.512213
X-RAY DIFFRACTIONr_mcangle_it1.319219760
X-RAY DIFFRACTIONr_scbond_it1.19237691
X-RAY DIFFRACTIONr_scangle_it2.1664.57087
LS refinement shellResolution: 2.6→2.666 Å / Total num. of bins used: 20
RfactorNum. reflection
Rfree0.403 307
Rwork0.349 5778
obs-6085
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)
13.56830.227-0.27440.8967-0.29281.59120.0525-0.29480.20420.05370.0771-0.08380.07640.0832-0.12960.11970.0011-0.03510.08380.00020.088360.0167-49.141170.8646
21.14441.51350.16192.9826-0.41980.86050.05170.03990.09520.1364-0.0147-0.0451-0.1422-0.1777-0.0370.11470.0042-0.02510.08170.01740.095859.9395-40.505170.9534
36.28710.65540.53070.4605-0.83580.45230.0908-0.0199-0.23440.08570.0755-0.05050.1208-0.1103-0.16630.1295-0.0245-0.04340.10140.00240.073355.7238-47.653574.7499
41.89540.8228-1.12791.6193-1.19423.2873-0.0471-0.09390.09170.19110.11490.06220.1112-0.2536-0.06780.1209-0.00350.00540.07450.00960.08359.862-43.459985.1407
52.2379-1.22130.12841.22460.26643.3740.10830.0179-0.16230.1064-0.092-0.21680.0795-0.4752-0.01630.07450.01040.02610.0564-0.02760.069473.527-57.845382.3822
61.1171-1.1688-0.90643.14881.38380.23420.20620.07320.00160.1677-0.14070.27410.04750.111-0.06550.1088-0.00370.03230.1172-0.01520.063970.9395-48.033591.7319
71.23240.19-0.30480.00010.24561.31320.00520.21460.2047-0.01160.09470.0991-0.04890.1854-0.09980.11590.0196-0.0260.10910.01990.107783.1706-23.85987.7036
87.4425-3.8714-1.7005-0.8219-5.5938-1.02590.30840.85910.22350.0924-0.80090.28170.4642-0.05770.49260.1110.0258-0.01990.1080.03140.133984.5911-26.136889.9469
9-4.12270.8824-0.83845.9337-0.7317-0.4470.25690.1394-0.51860.3115-0.1516-0.32960.0655-0.22-0.10540.10930.0314-0.01910.09390.00890.093366.7907-33.021998.1351
101.3341-0.2061.93894.4252.66474.92450.01290.07870.0810.18080.21470.07530.12670.1563-0.22760.0997-0.0108-0.00330.0733-0.0030.060464.9303-53.702698.7947
116.44265.10621.27254.58030.7175-2.42780.3195-0.1561-0.15610.298-0.1411-0.36050.0947-0.3303-0.17840.13720.0435-0.00350.0802-0.03740.0872.2537-42.0665104.4629
121.2652.3142-0.59870.7766-0.92312.79140.3275-0.3014-0.44860.187-0.29830.3822-0.03940.2016-0.02930.0848-0.001-0.01680.0739-0.00580.075463.3523-58.0265100.5845
1324.553417.6346-3.763213.18740.03682.55040.25570.15671.02620.34450.20770.9516-0.24020.5616-0.46340.09090.022-0.00630.1589-0.01440.060875.9379-44.127103.9288
143.1945-2.84543.44714.3881.39071.8566-0.07390.24210.3179-0.0071-0.4448-0.2584-0.17210.57450.51870.06150.00650.00650.0956-0.00480.105478.4419-49.484591.8277
150.7004-0.58820.2764-0.65660.1099-0.1833-0.0444-0.1339-0.0519-0.26490.07020.16210.05760.0301-0.02580.07520.0068-0.01270.0979-0.00690.13969.0559-53.911199.8272
16-0.53831.56291.3370.98970.00651.667-0.0506-0.29370.269-0.13680.2766-0.1340.1325-0.1364-0.2260.1274-0.013-0.03780.0853-0.01360.093560.0872-52.311183.725
1713.0459-5.3007-10.961311.01957.646727.32180.25551.0971-0.4963-0.4113-0.8023-0.1190.7293-1.52070.54680.06330.00460.00050.06720.00950.074677.1674-51.925459.7355
183.0753-1.0822-0.34130.9912-0.53990.42260.08-0.18610.21830.08970.0756-0.04230.1865-0.146-0.15560.1476-0.0244-0.04220.1073-0.01220.073754.0543-53.013477.4336
193.5074-2.25440.25114.475-1.11122.04230.25780.1108-0.5983-0.33390.09930.5020.1678-0.2731-0.35720.17460.0347-0.01290.0799-0.02050.088966.5815-66.062165.4029
2036.623311.3417-5.09825.1677-0.670817.89720.2611.4577-0.26170.151-0.0698-0.8811-0.51531.4506-0.19130.1420.0392-0.00610.1009-0.03730.102669.6078-66.797462.213
213.5022-0.3572-0.30511.86110.28050.4644-0.13750.1770.08560.03010.00710.16040.01250.08710.13050.11050.0165-0.02210.08190.0010.06798.582-46.8596114.3075
2210.18650.3066-6.62161.08780.92264.28310.0165-1.093-0.3302-0.1274-0.0288-0.2031-0.14280.59050.01230.15080.0131-0.03390.1235-0.00690.0721103.6364-39.0441116.8343
235.51451.3129-0.98463.60480.7757-0.288-0.25070.3028-0.4029-0.0670.1934-0.1532-0.06540.06690.05720.13770.0119-0.04520.1106-0.01490.070798.9896-43.8617109.3093
24-0.6715-0.5585-0.12756.4658-4.50127.8653-0.01240.0404-0.3426-0.6793-0.0766-0.182-0.6038-0.32880.0890.08740.03480.03120.2454-0.13320.306278.5918-28.1875100.1307
251.7607-0.1503-1.0603-0.02180.30920.38480.01750.08170.19320.01590.0480.11060.0014-0.125-0.06540.1188-0.0118-0.00020.0832-0.01230.091694.881-35.8622105.0029
260.6788-0.21880.3347-0.0898-0.36990.79-0.0229-0.01640.1319-0.03420.0385-0.0497-0.04050.0026-0.01560.11680.00720.02280.0038-0.01460.080879.9942-41.8784100.8459
277.18783.8618-2.07214.39130.02120.52990.1597-0.2864-0.12260.2474-0.39380.20790.08380.01790.23410.12280.02030.02060.0602-0.02350.079465.4873-30.656399.0712
287.279-3.7816-3.67112.18861.79441.2881-0.3623-0.87070.06670.23820.47790.05820.30370.661-0.11560.1203-0.00790.02390.0746-0.01250.107566.5488-19.7145110.4682
292.351-0.6711.2162-0.0012-0.1140.75220.2252-0.49840.07760.1002-0.08240.07430.0642-0.2614-0.14280.2126-0.0918-0.00650.1352-0.03410.162678.8975-41.363898.2506
306.8282-0.7028-1.51440.88542.1861-1.98390.0899-0.5637-0.2415-0.2463-0.0232-0.1405-0.1625-0.1212-0.06670.1291-0.006-0.00510.0695-0.0170.103188.9498-33.885691.8956
314.9399-0.4493-1.89881.8807-5.87562.9420.03330.2688-0.0720.00010.1317-0.0334-0.59-0.2414-0.1650.0780.009-0.00730.0651-0.00810.072895.647-33.902584.7257
323.57530.7461-1.52752.1025-0.60630.78230.0204-0.3547-0.28950.20450.00760.1598-0.02360.2766-0.0280.12080.0539-0.0160.08880.01030.093486.8593-52.351394.0165
330.85920.14110.1052-1.39860.2217-0.087-0.03970.21450.14980.30210.240.15020.0527-0.0639-0.20020.09510.0032-0.02070.0997-0.04450.1136100.1011-40.836274.6031
345.08497.4449-0.804430.6038-6.96320.643-0.1132-0.22780.3272-0.0177-0.0133-0.49450.03360.04240.12650.07640.0192-0.00040.0933-0.00060.058899.6815-42.1584102.1069
355.95786.807-7.028410.0585-8.36578.15450.15690.49010.121-0.12470.0651-0.1745-0.223-0.2566-0.22210.16940.1037-0.10070.2422-0.05760.1699111.0863-27.431891.0484
361.0439-5.0355-3.88660.4031-1.566116.18630.32710.43720.06310.2888-0.55760.02120.2790.27140.23060.09350.0168-0.04890.0944-0.02390.125994.4205-61.6276113.9825
372.10181.739-2.30112.0279-0.29590.0099-0.3157-0.1464-0.38650.1875-0.3452-0.4874-0.02230.30240.66090.11840.04950.00850.1106-0.00220.131598.9893-58.4684118.0542
38-0.17092.3313-2.172420.7318-3.57111.39580.09330.3982-0.26431.4233-0.7658-0.3321-0.06110.64690.67250.08840.0571-0.00530.2045-0.08730.2354112.8925-61.5582115.349
390.90532.52650.70334.98761.33350.82480.1045-0.0149-0.14290.0461-0.0465-0.27330.21090.0868-0.0580.10210.0583-0.01860.08010.00390.0678104.1052-58.6858108.3654
402.46433.70960.02284.27450.0530.55830.27480.1596-0.23430.306-0.29-0.08570.0948-0.04840.01520.14770.09260.00350.11220.0030.08598.7826-67.7041112.54
412.18530.8417-0.3875-0.808-0.29232.16380.0676-0.1334-0.2052-0.3333-0.21420.13260.0670.46950.14660.09580.0211-0.0090.11970.00540.0707102.9664-38.9126133.3018
420.5577-0.04322.7075-0.1305-0.93253.4360.0685-0.0971-0.0483-0.2188-0.0959-0.0808-0.1117-0.5750.02730.08550.0271-0.00530.0832-0.01940.100394.6713-35.9628140.1631
432.6964-0.99111.02392.60631.0611-1.1714-0.32710.52150.4894-0.40530.3907-0.18850.1236-0.03-0.06360.15430.0144-0.03860.17040.0150.0795117.6038-34.1204125.2723
441.7188-1.5845-0.34465.5753-0.02641.1043-0.1333-0.0096-0.109-0.15990.10340.50830.1601-0.03030.02990.11420.0035-0.08110.1002-0.00870.0848105.1154-42.1578132.798
45-6.15437.6649-5.937132.9005-14.409325.17140.796-0.4912-1.26980.266-0.6444-0.71950.14751.7461-0.15150.08780.0122-0.01030.0632-0.00620.0814113.4025-56.9642133.1457
460.12570.2940.3106-0.1412-0.1991-0.2802-0.0975-0.09650.10260.03470.0383-0.1362-0.00360.04080.05920.15540.0466-0.02490.1022-0.00630.0817104.9348-40.3501140.6232
472.3326-0.3349-1.38272.4066-0.43123.44210.0660.27490.3125-0.3735-0.0847-0.1703-0.3051-0.01870.01870.14490.0156-0.09060.0704-0.01280.1434112.4757-31.7023146.2326
481.2046-0.7090.05834.422-1.00160.8855-0.04140.191-0.26390.1226-0.01580.5063-0.04070.11730.05720.06130.02720.02380.08360.00040.0645127.244-50.7388147.7796
494.09542.5812-0.2406-1.31730.36683.6651-0.40190.32240.07540.13610.294-0.232-0.17670.55650.10790.1551-0.0661-0.03940.1117-0.00830.1112124.2838-26.6388147.5458
501.3651-0.2538-0.93552.6788-0.05930.6598-0.4420.09330.1359-0.14120.1065-0.41080.10120.09630.33550.106-0.06640.02560.11540.00390.0626123.9348-33.8859151.8046
512.12870.8822-3.0862-3.0603-3.12841.1355-1.0278-0.3334-0.10410.3451-0.11020.1-0.01560.36591.1380.0896-0.0444-0.00210.14910.01010.1114123.1076-28.1343153.3479
5214.39840.0728-7.6439-1.8471-1.8866.4198-0.84220.7689-1.30330.1497-0.49910.46110.40890.02331.34130.0953-0.0552-0.04180.150.0580.1292129.4351-38.3403151.0802
530.32190.1971-0.1231.03860.10242.2292-0.0969-0.00490.0717-0.15430.0384-0.183-0.18730.11070.05840.1764-0.0021-0.07370.10270.0120.1034118.8602-35.6004150.21
542.9669-2.40492.8462-5.02886.5658-3.1736-0.2075-0.06280.3207-0.24580.0704-0.09050.36680.32740.13720.11350.0556-0.08670.121-0.00270.1136109.9149-27.9186141.5385
5519.66137.0321-10.650517.14470.784412.6759-0.89281.75480.3243-0.44051.07810.37180.5105-1.1948-0.18530.08890.01270.01770.0712-0.00970.07891.1828-53.3423137.4545
560.5977-0.2811-1.83665.519-1.88480.57290.00650.08590.19780.29980.183-0.12670.0643-0.1764-0.18950.08170.0348-0.05190.1075-0.01340.103297.3578-33.5729138.7115
571.56852.4867-2.16712.0383-1.24312.7238-0.13520.00470.0995-0.02050.09720.124-0.2486-0.24730.03810.12440.041-0.04080.0853-0.0260.108792.2632-27.4434138.9997
582.15641.20022.4703-7.2575-0.2215.2715-0.2134-0.64521.15670.09520.0808-1.1053-0.0372-0.96440.13270.1368-0.0450.07440.1302-0.07010.148274.9469-28.5294147.1194
594.44230.3399-0.0263.23360.60710.7584-0.00360.35490.55360.0950.1743-0.4689-0.1374-0.1738-0.17070.15620.071-0.07810.1497-0.13550.283691.9962-38.9578138.914
607.65053.72553.0638.4311-2.71114.43710.2158-0.4468-1.0668-0.217-0.18-0.32780.1982-0.5682-0.03580.0786-0.03730.02040.1884-0.01570.094484.7211-36.5367144.1242
612.4944-0.4743-3.37435.2327-4.56480.97330.4182-0.2460.1815-0.3988-0.1929-0.54090.5089-0.2039-0.22530.10730.0148-0.06250.1434-0.05820.1565138.1853-50.386180.2916
621.90541.83211.75912.024-4.78294.02480.3929-0.3683-0.2671-0.4517-0.3093-0.30810.1931-0.0495-0.08350.07170.0012-0.04520.1575-0.01460.05129.7416-49.3132189.4451
632.45152.8877-1.23050.82680.9552-1.1693-0.19810.26060.40860.0655-0.09310.2001-0.27160.29560.29120.10410.0585-0.040.1372-0.03810.0855130.1194-48.0433179.6151
641.317-1.394-1.26566.2311-3.73512.6713-0.2962-0.1739-0.13830.19880.50780.7734-0.14820.2876-0.21160.0991-0.0038-0.03060.10780.00030.0754132.7678-49.6129180.2558
6525.52549.21719.1998-1.7574.823614.2642-0.01670.72970.05310.4433-0.5337-0.7187-0.1724-1.31560.55040.2045-0.01420.02320.15910.05640.0979127.4126-32.7596163.3657
660.11060.98260.8516-0.9658-0.43720.6602-0.03240.15120.02830.00780.066-0.03620.10940.0169-0.03350.1401-0.0178-0.05120.1163-0.010.0954129.9983-53.8594168.6897
67-0.0863-1.44532.45041.79361.0014-0.8839-0.01020.33990.81-0.3850.08-0.39350.04780.1493-0.06980.24260.1104-0.0770.17210.06350.3511118.3514-43.2553157.0764
680.47960.3375-1.91610.8005-2.64023.20620.00360.10590.09340.25070.00450.0829-0.23550.0025-0.00810.1264-0.0201-0.02130.0967-0.04430.0895123.6573-47.1956162.0071
692.4916-2.8619-1.38545.20211.169-0.27010.0635-0.14470.1001-0.2298-0.2213-0.329-0.02280.19220.15780.0738-0.0341-0.00240.13740.00420.0647136.7096-42.9415141.2842
702.01941.2217-0.7445-2.3111.8632-1.52350.0542-0.0688-0.1118-0.1223-0.6165-0.18860.03850.58030.56230.0714-0.01580.00210.0844-0.01670.0953129.7223-45.6768150.2081
7111.08565.7556-7.575911.4275-2.92086.3740.1031-0.80510.1894-0.662-0.0146-0.41750.06380.7016-0.08840.09410.021-0.03080.1194-0.03450.0858133.0528-54.3035153.1871
721.9954-2.51482.58081.09063.353814.5206-0.33570.0157-0.0556-0.17710.082-0.0253-0.64250.65810.25370.0744-0.0056-0.01490.0789-0.00280.0849123.809-60.6715159.4746
730.8361-0.220.31761.4207-1.01871.966-0.02290.00810.0492-0.12450.02790.12510.2173-0.1161-0.0050.08660.0165-0.04820.0746-0.0230.1198115.3529-50.2955154.6875
740.58190.3882-0.61120.8697-0.69543.2167-0.0186-0.0627-0.027-0.2047-0.0169-0.0678-0.42470.63330.03550.2197-0.06350.00980.1919-0.04210.097134.0935-47.4782143.7121
755.94741.5377-4.14051.9599-1.677420.46230.0110.08390.4928-0.1715-0.01630.4232-0.95170.50470.00540.08840.0298-0.02750.0739-0.02280.0893109.1747-45.0025161.0741
76-0.5876-0.75680.34131.1416-0.220.16010.178-0.2434-0.038-0.0342-0.19590.0307-0.0219-0.07630.01790.10150.0252-0.0220.0957-0.00060.0965111.5744-55.8803160.537
776.07340.2529-4.0149-2.88962.17523.94360.6422-0.47480.2076-0.5033-0.136-0.0722-0.20390.3406-0.50610.1097-0.04670.00060.12810.02690.1014127.1813-51.4563176.1451
780.2170.65110.001824.79748.18913.1330.0355-0.1614-0.1875-0.1875-0.24190.38810.2745-0.28170.20640.2414-0.0538-0.05870.46040.17720.145127.8415-79.3484165.3636
791.4956-0.88120.28050.88-0.24780.33250.1373-0.1468-0.01460.0436-0.205-0.13290.0543-0.18380.06760.09170.0107-0.02460.12620.00160.0663125.182-51.7461182.4143
801.0544-0.3308-2.11771.09730.60970.9144-0.2566-0.40070.25530.07110.034-0.3346-0.1267-0.39030.22260.0799-0.03830.02840.1655-0.04010.1119117.4062-41.2066187.9513
811.0847-0.6325-1.33681.8089-0.53461.9914-0.17430.1011-0.26330.1770.14470.19140.06890.04180.02970.1096-0.037-0.05810.13290.03240.1421147.8836-48.4761194.6334
827.70182.4919-0.6413-0.82910.63693.1183-0.0059-0.17920.8202-0.54790.32240.6686-0.2632-0.2138-0.31650.10210.0124-0.05080.11930.00810.1083150.2999-39.3029184.2233
833.0099-2.1293-2.3442.53210.7163.69120.3959-0.22750.1931-0.1015-0.157-0.5566-0.1530.0625-0.23890.1011-0.0407-0.03530.1220.0140.0763152.7625-46.5021192.5044
8413.3059-6.55914.64116.9615-3.2078.9651-0.121-0.2082-0.68760.5655-0.0251-0.3670.80170.86580.14610.2372-0.0690.08910.3026-0.05030.1049147.6724-51.8716212.1342
858.4194-2.641-3.1594-0.3443-0.15130.17040.1971-0.417-0.1899-0.1347-0.24320.0780.0316-0.22240.04610.1331-0.0349-0.03440.08990.01790.0743155.3512-51.9936200.2914
868.55677.66660.573617.79962.90684.13110.47510.00250.07520.9849-0.95111.5036-0.5022-0.95720.4760.17340.08960.00850.253-0.06740.1071156.6819-40.8442200.1238
877.0399-7.1120.619420.18333.66045.23390.1743-1.27940.4535-0.3083-0.02651.1522-0.9978-0.1491-0.14780.1244-0.0518-0.0310.1212-0.00960.1254163.8449-22.3184211.3191
881.54590.7817-0.52390.4038-0.20611.7583-0.1110.2789-0.0853-0.21790.0550.09760.0655-0.090.05590.1111-0.02680.00870.11260.03590.0607161.5115-47.651206.2002
890.2822.82931.700516.2740.76545.99730.1559-0.25020.4264-0.8328-0.50080.6668-0.15-0.4470.3450.0983-0.0578-0.01950.14840.00020.1214150.5511-65.7089217.9951
90-0.60990.7198-0.85034.23231.29330.69210.0299-0.2027-0.0255-0.4328-0.04820.4307-0.1282-0.37140.01840.1178-0.0504-0.0430.1543-0.01350.1464146.0348-46.0055224.4448
914.14751.719-0.70.3827-1.19771.34390.0649-0.1317-0.1317-0.08080.06260.0069-0.0465-0.0655-0.12760.0901-0.0203-0.0180.09090.01750.0959159.7249-56.4694213.4124
920.89340.4379-3.77111.73382.83418.55970.1644-0.03290.1403-0.0831-0.13750.1961-0.2254-0.0198-0.02690.0833-0.0138-0.04090.09350.04780.116167.0475-51.5388218.8873
9328.25782.8735-8.0212-7.3266-4.56159.48330.05381.4433-0.3372-0.09670.5984-1.08540.2084-1.0449-0.65220.08420.00450.00740.0585-0.00160.0753168.889-60.8039204.1988
941.1864-1.05110.35491.13740.42520.9816-0.3254-0.0763-0.27630.12430.0780.1518-0.249-0.08550.24740.1555-0.0385-0.02260.11490.03890.0884161.29-40.7441213.9467
952.89032.9945-2.66321.669-2.2342-1.3587-0.3980.2134-0.3254-0.548-0.1201-0.2879-0.37030.29030.51810.0730.0133-0.01470.117-0.03620.0841159.6577-47.2951212.0139
96-0.656414.02892.17499.0108-1.6584.1465-0.81140.27630.05860.31861.08780.61670.21540.4919-0.27640.06770.005-0.0070.14060.00620.072162.2283-46.8399196.1349
9710.2922-13.4914-0.038222.26180.73350.62040.0653-0.3134-0.33230.12160.037-0.79920.13490.0453-0.10230.1874-0.1661-0.01990.29350.07610.1982165.0762-57.5832196.7071
98-0.0530.8676-0.14840.4198-0.6846-0.069-0.05360.2469-0.0122-0.1234-0.0405-0.0535-0.25140.06640.09410.1043-0.0707-0.03130.15820.03280.0735154.7848-41.926189.3134
994.0677-5.3721-0.331710.25572.998713.4271-0.26820.6984-0.47080.0219-0.49910.6781-1.2542-1.3670.76730.1141-0.00720.00010.06160.01750.1112156.4736-22.7927189.6568
1001.36590.43593.01954.1692.75363.60850.08140.22030.3476-0.6867-0.70380.5973-1.1424-0.42380.62240.1239-0.012-0.04350.14430.08680.165155.9161-26.1424186.9043
1011.98180.2010.11491.45050.49920.58870.08430.0485-0.2445-0.1267-0.15280.1274-0.0313-0.1530.06850.1121-0.0113-0.03960.10530.010.0845173.8245-40.8382244.8155
102-0.85615.1696-0.477.56291.33184.3552-0.2513-0.0362-0.222-0.45380.30260.10370.0201-0.088-0.05140.08210.00440.0230.0883-0.01330.0861180.0264-30.8303239.1838
1032.94991.77390.90420.65942.70781.1498-0.00650.2494-0.14230.40850.2407-0.17530.01320.3024-0.23410.10760.0027-0.06020.1276-0.0160.113178.8967-36.1111246.5378
104-0.00850.00210.51973.25260.84620.9188-0.28230.15650.0313-0.65370.0579-0.2911-0.3010.07340.22440.2054-0.0529-0.10260.10480.08950.1484174.296-20.3994235.7709
1056.3374-4.6584-2.10536.81362.6185-0.162-0.1176-0.55710.48490.68760.21130.24220.45940.2627-0.09370.2691-0.11920.03040.158-0.0060.1532158.7096-40.6543246.297
1066.19313.1752-3.59730.9401-1.70773.1119-0.67450.0155-0.6901-0.40910.0621-0.63470.3555-0.26690.61240.11290.0252-0.02040.0896-0.02470.1039154.4776-43.2063241.7926
10721.31811.3802-2.92844.16020.920114.88070.04461.0251-1.266-0.4329-0.207-1.06-0.00140.98970.16240.1077-0.03450.00890.10940.03810.1214172.589-29.7946210.4512
108-0.06360.2950.2443-0.5981-0.2131.0442-0.0201-0.0712-0.04950.0630.02530.1261-0.0567-0.0471-0.00520.092-0.0383-0.02330.06790.00190.0885160.1738-42.3949225.3067
10911.0145-5.4865-12.63284.60644.394415.18860.85170.13110.8796-0.9078-0.0305-0.2692-0.1259-0.2221-0.82120.1626-0.0158-0.09510.1440.04140.1379152.5947-61.2424213.4109
1100.8066-2.0736-5.15813.4926.008710.9405-0.0687-0.0848-0.35370.20060.1380.23260.14680.356-0.06930.0856-0.0308-0.04250.10530.02050.1207151.6705-53.3084230.8335
1111.44191.7-0.69098.008-2.73091.3414-0.1816-0.2212-0.1222-0.79980.138-0.00780.3666-0.17330.04360.09550.0238-0.03420.15370.00720.0987153.2218-39.2395227.3674
1120.7806-1.92411.26931.62690.92183.46120.17030.26490.2721-0.3056-0.0722-0.01810.0846-0.1403-0.09810.0905-0.0274-0.00790.09350.0560.0986150.9019-41.1128218.1576
113-0.2337-0.312-0.22610.36710.93561.89020.2823-0.22970.3457-0.09760.2235-0.1987-0.21230.7678-0.50580.3048-0.1182-0.20070.18520.1060.2263198.485-46.3706186.7152
1142.07330.3141-0.16331.65470.3266-0.8465-0.10640.14770.07770.02-0.06710.2882-0.01290.11550.17360.1781-0.0633-0.0420.10370.01090.0704153.2318-31.2756224.0114
1157.3718-0.016-3.18490.6647-0.58071.79420.3360.2749-0.3398-0.1198-0.25360.0312-0.5258-0.4024-0.08240.1174-0.0251-0.03040.08050.0050.0826164.0786-32.8876236.2761
11640.2302-1.8543-1.58459.8232-11.825816.0047-0.1941-1.37941.6736-0.2561.14060.2886-0.1448-2.0479-0.94640.132-0.0344-0.01330.0888-0.020.0949179.5838-42.4857234.3096
11719.0282-11.46821.70469.7778-1.67691.18420.8141-2.29610.5884-1.3460.39290.5124-0.0471-0.4563-1.2070.319-0.24370.04270.2899-0.03130.2428162.4377-18.9652233.0075
1181.54980.6945-0.86950.3564-0.140.3751-0.10750.1146-0.26080.0566-0.0209-0.0656-0.08530.00120.12830.1154-0.0218-0.07330.11150.02260.1234178.8085-35.8314237.2739
1194.03951.4922-1.71344.35961.72696.2899-0.11870.4212-0.1806-0.14970.2617-0.13630.1831-0.2031-0.1430.08-0.0482-0.0170.0775-0.01070.0879186.7182-25.072221.6414
1204.159-1.376-3.26260.41520.49282.4835-0.27370.12750.0259-0.09590.2189-0.13380.08850.1610.05480.1107-0.0299-0.04580.10810.03330.1256187.6609-28.1772231.954
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
1X-RAY DIFFRACTION1AA3 - 2917 - 43
2X-RAY DIFFRACTION2AA30 - 5844 - 72
3X-RAY DIFFRACTION3AA59 - 8073 - 94
4X-RAY DIFFRACTION4AA81 - 10995 - 123
5X-RAY DIFFRACTION5AA110 - 124124 - 138
6X-RAY DIFFRACTION6AA125 - 139139 - 153
7X-RAY DIFFRACTION7AA140 - 170154 - 184
8X-RAY DIFFRACTION8AA171 - 182185 - 196
9X-RAY DIFFRACTION9AA183 - 193197 - 207
10X-RAY DIFFRACTION10AA194 - 212208 - 226
11X-RAY DIFFRACTION11AA213 - 230227 - 244
12X-RAY DIFFRACTION12AA231 - 246245 - 260
13X-RAY DIFFRACTION13AA247 - 252261 - 266
14X-RAY DIFFRACTION14AA253 - 265267 - 279
15X-RAY DIFFRACTION15AA266 - 292280 - 306
16X-RAY DIFFRACTION16AA293 - 312307 - 326
17X-RAY DIFFRACTION17AA313 - 327327 - 341
18X-RAY DIFFRACTION18AA328 - 367342 - 381
19X-RAY DIFFRACTION19AA368 - 402382 - 416
20X-RAY DIFFRACTION20AA403 - 409417 - 423
21X-RAY DIFFRACTION21BB4 - 4218 - 56
22X-RAY DIFFRACTION22BB43 - 5857 - 72
23X-RAY DIFFRACTION23BB59 - 7973 - 93
24X-RAY DIFFRACTION24BB80 - 9294 - 106
25X-RAY DIFFRACTION25BB93 - 111107 - 125
26X-RAY DIFFRACTION26BB112 - 154126 - 168
27X-RAY DIFFRACTION27BB155 - 182169 - 196
28X-RAY DIFFRACTION28BB183 - 205197 - 219
29X-RAY DIFFRACTION29BB206 - 219220 - 233
30X-RAY DIFFRACTION30BB220 - 228234 - 242
31X-RAY DIFFRACTION31BB229 - 237243 - 251
32X-RAY DIFFRACTION32BB238 - 264252 - 278
33X-RAY DIFFRACTION33BB265 - 291279 - 305
34X-RAY DIFFRACTION34BB292 - 300306 - 314
35X-RAY DIFFRACTION35BB301 - 322315 - 336
36X-RAY DIFFRACTION36BB323 - 331337 - 345
37X-RAY DIFFRACTION37BB332 - 346346 - 360
38X-RAY DIFFRACTION38BB347 - 356361 - 370
39X-RAY DIFFRACTION39BB357 - 385371 - 399
40X-RAY DIFFRACTION40BB386 - 411400 - 425
41X-RAY DIFFRACTION41CC3 - 2317 - 37
42X-RAY DIFFRACTION42CC24 - 4138 - 55
43X-RAY DIFFRACTION43CC42 - 5456 - 68
44X-RAY DIFFRACTION44CC55 - 8169 - 95
45X-RAY DIFFRACTION45CC82 - 9196 - 105
46X-RAY DIFFRACTION46CC92 - 116106 - 130
47X-RAY DIFFRACTION47CC117 - 134131 - 148
48X-RAY DIFFRACTION48CC135 - 192149 - 206
49X-RAY DIFFRACTION49CC193 - 213207 - 227
50X-RAY DIFFRACTION50CC214 - 241228 - 255
51X-RAY DIFFRACTION51CC242 - 250256 - 264
52X-RAY DIFFRACTION52CC251 - 262265 - 276
53X-RAY DIFFRACTION53CC263 - 292277 - 306
54X-RAY DIFFRACTION54CC293 - 312307 - 326
55X-RAY DIFFRACTION55CC313 - 327327 - 341
56X-RAY DIFFRACTION56CC328 - 343342 - 357
57X-RAY DIFFRACTION57CC344 - 370358 - 384
58X-RAY DIFFRACTION58CC371 - 384385 - 398
59X-RAY DIFFRACTION59CC385 - 398399 - 412
60X-RAY DIFFRACTION60CC399 - 412413 - 426
61X-RAY DIFFRACTION61DD1 - 1515 - 29
62X-RAY DIFFRACTION62DD16 - 3630 - 50
63X-RAY DIFFRACTION63DD37 - 5351 - 67
64X-RAY DIFFRACTION64DD54 - 7968 - 93
65X-RAY DIFFRACTION65DD80 - 9294 - 106
66X-RAY DIFFRACTION66DD93 - 118107 - 132
67X-RAY DIFFRACTION67DD119 - 126133 - 140
68X-RAY DIFFRACTION68DD127 - 146141 - 160
69X-RAY DIFFRACTION69DD147 - 168161 - 182
70X-RAY DIFFRACTION70DD169 - 185183 - 199
71X-RAY DIFFRACTION71DD186 - 195200 - 209
72X-RAY DIFFRACTION72DD196 - 201210 - 215
73X-RAY DIFFRACTION73DD202 - 222216 - 236
74X-RAY DIFFRACTION74DD223 - 253237 - 267
75X-RAY DIFFRACTION75DD254 - 265268 - 279
76X-RAY DIFFRACTION76DD266 - 290280 - 304
77X-RAY DIFFRACTION77DD291 - 303305 - 317
78X-RAY DIFFRACTION78DD304 - 322318 - 336
79X-RAY DIFFRACTION79DD323 - 381337 - 395
80X-RAY DIFFRACTION80DD382 - 412396 - 426
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