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- PDB-3qmn: Crystal Structure of 4'-Phosphopantetheinyl Transferase AcpS from... -

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Basic information

Entry
Database: PDB / ID: 3qmn
TitleCrystal Structure of 4'-Phosphopantetheinyl Transferase AcpS from Vibrio cholerae O1 biovar eltor
ComponentsHolo-[acyl-carrier-protein] synthase
KeywordsTRANSFERASE / Structural Genomics / Center for Structural Genomics of Infectious Diseases / CSGID / alpha-beta sandwich / acyl carrier protein / cytosol
Function / homology
Function and homology information


holo-[acyl-carrier-protein] synthase / holo-[acyl-carrier-protein] synthase activity / fatty acid biosynthetic process / magnesium ion binding / cytoplasm
Similarity search - Function
: / 4'-phosphopantetheinyl transferase domain / Holo-[acyl carrier protein] synthase / Phosphopantetheine-protein transferase domain / 4'-phosphopantetheinyl transferase domain / 4'-phosphopantetheinyl transferase domain superfamily / 4'-phosphopantetheinyl transferase superfamily / Ribosomal Protein L22; Chain A / Alpha-Beta Complex / Alpha Beta
Similarity search - Domain/homology
ADENOSINE-3'-5'-DIPHOSPHATE / ACETATE ION / COENZYME A / Holo-[acyl-carrier-protein] synthase
Similarity search - Component
Biological speciesVibrio cholerae O1 biovar El Tor (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / SAD / Resolution: 1.85 Å
AuthorsKim, Y. / Halavaty, A.S. / Zhou, M. / Kwon, K. / Anderson, W.F. / Joachimiak, A. / Center for Structural Genomics of Infectious Diseases (CSGID)
CitationJournal: Acta Crystallogr.,Sect.D / Year: 2012
Title: Structural characterization and comparison of three acyl-carrier-protein synthases from pathogenic bacteria.
Authors: Halavaty, A.S. / Kim, Y. / Minasov, G. / Shuvalova, L. / Dubrovska, I. / Winsor, J. / Zhou, M. / Onopriyenko, O. / Skarina, T. / Papazisi, L. / Kwon, K. / Peterson, S.N. / Joachimiak, A. / ...Authors: Halavaty, A.S. / Kim, Y. / Minasov, G. / Shuvalova, L. / Dubrovska, I. / Winsor, J. / Zhou, M. / Onopriyenko, O. / Skarina, T. / Papazisi, L. / Kwon, K. / Peterson, S.N. / Joachimiak, A. / Savchenko, A. / Anderson, W.F.
History
DepositionFeb 4, 2011Deposition site: RCSB / Processing site: RCSB
SupersessionMar 2, 2011ID: 3OTA
Revision 1.0Mar 2, 2011Provider: repository / Type: Initial release
Revision 1.1Jul 13, 2011Group: Version format compliance
Revision 1.2Dec 5, 2012Group: Database references
Revision 1.3Oct 16, 2024Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Structure summary
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature / pdbx_struct_conn_angle / struct_conn / 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 / _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_alt_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.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _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_alt_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.value / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.pdbx_ptnr1_label_alt_id / _struct_conn.pdbx_ptnr2_label_alt_id / _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 / _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: Holo-[acyl-carrier-protein] synthase
B: Holo-[acyl-carrier-protein] synthase
C: Holo-[acyl-carrier-protein] synthase
D: Holo-[acyl-carrier-protein] synthase
E: Holo-[acyl-carrier-protein] synthase
F: Holo-[acyl-carrier-protein] synthase
G: Holo-[acyl-carrier-protein] synthase
H: Holo-[acyl-carrier-protein] synthase
I: Holo-[acyl-carrier-protein] synthase
J: Holo-[acyl-carrier-protein] synthase
K: Holo-[acyl-carrier-protein] synthase
L: Holo-[acyl-carrier-protein] synthase
M: Holo-[acyl-carrier-protein] synthase
N: Holo-[acyl-carrier-protein] synthase
O: Holo-[acyl-carrier-protein] synthase
P: Holo-[acyl-carrier-protein] synthase
Q: Holo-[acyl-carrier-protein] synthase
R: Holo-[acyl-carrier-protein] synthase
S: Holo-[acyl-carrier-protein] synthase
T: Holo-[acyl-carrier-protein] synthase
U: Holo-[acyl-carrier-protein] synthase
V: Holo-[acyl-carrier-protein] synthase
W: Holo-[acyl-carrier-protein] synthase
X: Holo-[acyl-carrier-protein] synthase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)365,936134
Polymers341,85324
Non-polymers24,083110
Water44,8032487
1
A: Holo-[acyl-carrier-protein] synthase
B: Holo-[acyl-carrier-protein] synthase
C: Holo-[acyl-carrier-protein] synthase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)45,81819
Polymers42,7323
Non-polymers3,08716
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
D: Holo-[acyl-carrier-protein] synthase
E: Holo-[acyl-carrier-protein] synthase
F: Holo-[acyl-carrier-protein] synthase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)45,72417
Polymers42,7323
Non-polymers2,99214
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
G: Holo-[acyl-carrier-protein] synthase
H: Holo-[acyl-carrier-protein] synthase
I: Holo-[acyl-carrier-protein] synthase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)45,66516
Polymers42,7323
Non-polymers2,93313
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
J: Holo-[acyl-carrier-protein] synthase
K: Holo-[acyl-carrier-protein] synthase
L: Holo-[acyl-carrier-protein] synthase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)45,70018
Polymers42,7323
Non-polymers2,96815
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
5
M: Holo-[acyl-carrier-protein] synthase
N: Holo-[acyl-carrier-protein] synthase
O: Holo-[acyl-carrier-protein] synthase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)46,01215
Polymers42,7323
Non-polymers3,28012
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
6
P: Holo-[acyl-carrier-protein] synthase
Q: Holo-[acyl-carrier-protein] synthase
R: Holo-[acyl-carrier-protein] synthase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)45,72417
Polymers42,7323
Non-polymers2,99214
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
7
S: Holo-[acyl-carrier-protein] synthase
T: Holo-[acyl-carrier-protein] synthase
U: Holo-[acyl-carrier-protein] synthase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)45,72417
Polymers42,7323
Non-polymers2,99214
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
8
V: Holo-[acyl-carrier-protein] synthase
W: Holo-[acyl-carrier-protein] synthase
X: Holo-[acyl-carrier-protein] synthase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)45,57015
Polymers42,7323
Non-polymers2,83812
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)94.553, 139.039, 138.319
Angle α, β, γ (deg.)90.00, 93.72, 90.00
Int Tables number4
Space group name H-MP1211

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Components

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Protein , 1 types, 24 molecules ABCDEFGHIJKLMNOPQRSTUVWX

#1: Protein ...
Holo-[acyl-carrier-protein] synthase / Holo-ACP synthase / 4'-phosphopantetheinyl transferase AcpS


Mass: 14243.871 Da / Num. of mol.: 24
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Vibrio cholerae O1 biovar El Tor (bacteria)
Strain: N16961 / Gene: acpS, VC_2457 / Plasmid: pMCSG7 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21 magic
References: UniProt: Q9KPB6, holo-[acyl-carrier-protein] synthase

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Non-polymers , 8 types, 2597 molecules

#2: Chemical...
ChemComp-COA / COENZYME A


Mass: 767.534 Da / Num. of mol.: 24 / Source method: obtained synthetically / Formula: C21H36N7O16P3S
#3: Chemical
ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: Cl
#4: Chemical...
ChemComp-CA / CALCIUM ION


Mass: 40.078 Da / Num. of mol.: 46 / Source method: obtained synthetically / Formula: Ca
#5: Chemical
ChemComp-MPD / (4S)-2-METHYL-2,4-PENTANEDIOL


Mass: 118.174 Da / Num. of mol.: 16 / Source method: obtained synthetically / Formula: C6H14O2 / Comment: precipitant*YM
#6: Chemical
ChemComp-ACT / ACETATE ION


Mass: 59.044 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C2H3O2
#7: Chemical
ChemComp-MRD / (4R)-2-METHYLPENTANE-2,4-DIOL


Mass: 118.174 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C6H14O2 / Comment: precipitant*YM
#8: Chemical ChemComp-A3P / ADENOSINE-3'-5'-DIPHOSPHATE


Type: RNA linking / Mass: 427.201 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C10H15N5O10P2
#9: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 2487 / Source method: isolated from a natural source / Formula: H2O

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Details

Has protein modificationY

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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: 2.65 Å3/Da / Density % sol: 53.66 %
Crystal growTemperature: 289 K / Method: vapor diffusion, hanging drop / pH: 4.6
Details: 30% MPD, 0.1 M Sodium Acetate pH 4.6, 20 mM Calcium Chloride, 5 mM Coenzyme A, VAPOR DIFFUSION, HANGING DROP, temperature 289K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.9794 Å
DetectorType: ADSC QUANTUM 315r / Detector: CCD / Date: Feb 28, 2009 / Details: mirrors
RadiationMonochromator: double crystal monochromator / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9794 Å / Relative weight: 1
ReflectionResolution: 1.85→45.55 Å / Num. all: 300465 / Num. obs: 300465 / % possible obs: 99.4 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 3.7 % / Biso Wilson estimate: 23.36 Å2 / Rsym value: 0.091 / Net I/σ(I): 7.7
Reflection shellResolution: 1.85→1.88 Å / Redundancy: 3.7 % / Rmerge(I) obs: 0.54 / Mean I/σ(I) obs: 2 / % possible all: 99.7

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Processing

Software
NameVersionClassification
SBC-Collectdata collection
HKL-3000phasing
SHELXSphasing
MLPHAREphasing
RESOLVEmodel building
SOLVEphasing
PHENIX(phenix.refine: 1.6.2_432)model building
REFMAC5.5.0102refinement
HKL-3000data reduction
HKL-3000data scaling
RESOLVEphasing
PHENIX1.6.2_432phasing
RefinementMethod to determine structure: SAD / Resolution: 1.85→29.89 Å / Cor.coef. Fo:Fc: 0.966 / Cor.coef. Fo:Fc free: 0.951 / SU B: 4.947 / SU ML: 0.073 / Isotropic thermal model: isotropic / Cross valid method: THROUGHOUT / ESU R Free: 0.114 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.19127 15148 5 %RANDOM
Rwork0.15615 ---
obs0.15791 284976 99.24 %-
all-284976 --
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK
Displacement parametersBiso mean: 27.607 Å2
Baniso -1Baniso -2Baniso -3
1-0.38 Å2-0 Å20.86 Å2
2---0.09 Å20 Å2
3----0.19 Å2
Refinement stepCycle: LAST / Resolution: 1.85→29.89 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms23277 0 1442 2487 27206
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0120.02126400
X-RAY DIFFRACTIONr_bond_other_d0.0010.0217881
X-RAY DIFFRACTIONr_angle_refined_deg1.7552.01435822
X-RAY DIFFRACTIONr_angle_other_deg0.854343540
X-RAY DIFFRACTIONr_dihedral_angle_1_deg2.24153274
X-RAY DIFFRACTIONr_dihedral_angle_2_deg25.43123.5711193
X-RAY DIFFRACTIONr_dihedral_angle_3_deg8.408154666
X-RAY DIFFRACTIONr_dihedral_angle_4_deg8.19415238
X-RAY DIFFRACTIONr_chiral_restr0.1020.23967
X-RAY DIFFRACTIONr_gen_planes_refined0.0050.0229335
X-RAY DIFFRACTIONr_gen_planes_other0.0010.025414
X-RAY DIFFRACTIONr_mcbond_it0.7451.515765
X-RAY DIFFRACTIONr_mcbond_other0.2291.56496
X-RAY DIFFRACTIONr_mcangle_it1.463225164
X-RAY DIFFRACTIONr_scbond_it2.783310635
X-RAY DIFFRACTIONr_scangle_it4.7124.510658
LS refinement shellResolution: 1.851→1.899 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.287 1070 -
Rwork0.24 20744 -
obs-20744 98.27 %
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)
11.50491.8359-0.54475.0901-1.50830.9886-0.13840.1024-0.1452-0.23640.13380.04680.1384-0.0110.00470.0502-0.02950.00170.0731-0.03510.061560.738316.907987.8049
22.11720.9455-0.71843.5883-1.82332.8305-0.0335-0.0617-0.46220.0862-0.0897-0.28930.12370.15260.12320.0281-0.0056-0.00170.0388-0.01860.171566.518914.273292.9203
32.0395-0.1299-0.46671.26450.06590.9717-0.03160.1605-0.2033-0.03390.0345-0.17390.08040.0948-0.00290.0257-0.01370.00150.0601-0.03270.101172.611923.924388.4886
43.62030.98922.36330.76170.6792.1023-0.0649-0.02660.1145-0.1256-0.01530.0937-0.0665-0.17920.08020.04-0.0113-0.00090.0794-0.00720.046849.909134.500678.1792
54.82391.50980.53493.84311.78254.4946-0.18610.5211-0.029-0.31520.210.0428-0.0480.323-0.02390.0633-0.0541-0.02540.2189-0.00580.020251.001431.379267.1777
61.6063-0.12830.37681.5288-0.12321.44-0.05490.38060.1404-0.12130.0901-0.0634-0.13960.1031-0.03510.0631-0.05720.00340.14390.0160.031561.899138.549575.7679
73.277-0.3743-1.54940.87590.55131.53290.0946-0.12750.18060.0786-0.03280.0119-0.0436-0.0211-0.06190.0411-0.01930.00460.0226-0.00050.047151.624540.0538101.7284
81.96340.14320.4850.82110.43141.92880.0475-0.02920.16280.03740.0085-0.0689-0.12330.106-0.0560.0448-0.03180.00720.0255-0.01630.071965.130342.587498.7651
914.18314.62170.30083.14930.38452.7837-0.19650.41760.0108-0.14270.1829-0.0677-0.0220.08120.01360.0598-0.0033-0.010.016-0.00580.036460.822336.162291.5401
103.30820.1551-2.38870.615-0.44792.590.04590.18270.0662-0.0279-0.0030.0555-0.0037-0.2004-0.04290.03780.02280.00460.03240.01130.07498.7067-4.014225.2064
111.08220.1109-0.20591.4440.09970.8189-0.0184-0.1582-0.05120.0525-0.00740.04770.05490.03770.02580.0630.04770.02180.07070.05070.071414.6998-9.115930.9668
122.1418-0.6699-0.6053.32740.23571.0590.048-0.00390.0925-0.1133-0.0424-0.3370.08160.0848-0.00560.08660.04920.01690.08530.04480.059822.3964-8.352523.0733
133.9686-0.63591.66570.5377-0.34332.3967-0.0410.17350.1743-0.0877-0.0149-0.042-0.1105-0.06330.05580.11390.03410.04550.03580.0450.096612.06098.18044.6365
145.74830.31041.80441.15270.0613.02130.01750.1386-0.3288-0.13740.03670.09160.0733-0.1144-0.05420.11090.03480.03140.03920.0260.0869.90030.00241.6872
150.91680.4859-0.17181.2187-0.59052.107-0.00890.0332-0.0422-0.1648-0.0213-0.14660.12110.14360.03020.09050.04370.05150.03510.02870.066723.7684-0.03735.7512
161.2896-1.9883-0.30246.32791.47030.7841-0.0902-0.08370.02120.1673-0.00580.13490.00410.04460.0960.02820.02060.02270.05120.02910.049619.131915.729327.1855
172.6206-0.20660.09914.3787-1.0252.5968-0.03380.01550.2527-0.1104-0.0279-0.3188-0.12320.1420.06170.04430.01760.0260.0385-0.00710.127224.655223.837223.5777
181.24480.03880.51961.6090.08481.1833-0.0187-0.08530.03330.02030.0244-0.1783-0.01590.1491-0.00570.03570.03240.03130.07660.01490.08830.631610.07723.7293
195.6149-1.26181.04450.9973-0.46420.33030.047-0.0413-0.2676-0.1876-0.0046-0.02190.16820.0368-0.04240.22680.0305-0.00610.1441-0.00080.0727-13.88948.0859-2.2549
205.16130.02110.99370.8782-0.23851.55340.07390.5193-0.0538-0.1863-0.1114-0.04830.37790.30690.03750.23750.11760.0210.1992-0.0160.0148-9.17248.3542-9.0042
211.6337-0.1636-0.08331.6772-0.36371.63980.02240.3661-0.126-0.4115-0.0811-0.00190.46320.07880.05870.29010.0455-0.00880.1907-0.03740.0175-19.131310.3763-14.5476
220.72640.1253-0.66211.6376-2.23914.30740.0004-0.0299-0.0054-0.02090.01390.0989-0.01-0.0685-0.01430.1057-0.0292-0.02510.0684-0.01840.0439-31.989214.21949.3276
231.5009-0.42550.45063.6548-2.83814.2344-0.0184-0.054-0.1241-0.24110.14010.24960.4135-0.3817-0.12180.1224-0.0887-0.03830.13130.00040.05-36.5237.92367.5682
242.2438-0.0276-0.09631.6752-0.27442.25620.01180.1303-0.0779-0.27020.06280.24690.2788-0.3883-0.07460.1725-0.087-0.08250.15270.00770.0583-37.905311.7797-3.3215
251.39171.20031.29543.34372.20772.73230.00340.094-0.0044-0.06820.1608-0.2445-0.02570.1263-0.16420.06250.001-0.00320.1203-0.00330.0293-17.818330.22780.472
261.94960.48560.33514.19491.70634.7446-0.10180.02010.1596-0.1964-0.09870.2479-0.3638-0.10.20050.10040.0044-0.08260.08880.00390.0773-23.677437.46581.4475
270.86850.35250.08571.6195-0.76152.7027-0.0710.15230.0672-0.2134-0.01330.0573-0.00760.03690.08430.1292-0.0076-0.05240.11480.00790.0257-26.960129.7333-10.3682
281.53451.13191.76831.85191.6953.13060.06770.00860.020.0359-0.0572-0.04840.11-0.1493-0.01050.0062-0.0081-0.00140.0477-0.01470.063-13.98944.891423.2011
291.16020.03380.06951.90851.24274.1248-0.04520.15260.1091-0.22150.01980.0336-0.2156-0.04870.02540.0367-0.0005-0.0340.06490.00750.0995-13.339750.275816.5878
301.8975-0.3480.30020.84560.33281.0704-0.03530.04380.2261-0.0248-0.01790.0455-0.1328-0.03350.05320.02540.0053-0.02810.02690.00410.1048-9.884357.591525.0079
311.7862.0422-0.8933.2956-1.02271.6088-0.026-0.0697-0.13880.1146-0.0759-0.16080.148-0.03460.1020.05670.0115-0.0340.05690.00010.1297-7.30837.144742.8659
325.29491.0975-0.58853.4683-0.23753.3790.0599-0.1550.11360.3287-0.10240.27190.094-0.20610.04250.0483-0.030.03810.0364-0.02040.0856-16.927138.4148.6258
331.04-0.0136-0.10731.2362-0.11561.83270.0098-0.14460.06780.2335-0.03780.0075-0.09910.02560.0280.0573-0.0118-0.02410.0473-0.01620.0745-7.152249.696745.7987
342.3081-2.2257-0.65444.56960.89310.63880.06040.0867-0.0106-0.2818-0.0564-0.15570.00680.0524-0.0040.04650.0028-0.01950.06070.00640.089.768939.807925.5088
351.33780.1183-0.33551.17930.13840.9624-0.0213-0.0322-0.00440.06720.0636-0.23230.02140.104-0.04230.0129-0.0006-0.04050.0577-0.0140.138413.849245.955931.9581
361.90161.5867-0.79215.0382-0.95641.34730.1328-0.05910.15230.1735-0.13710.0435-0.10690.10590.00430.0380.0028-0.04610.0890.00220.13416.068452.687632.8979
372.62022.1111-0.99424.4583-1.64921.31910.0942-0.04950.15860.1822-0.04690.0611-0.15530.0944-0.04730.04530.012-0.00240.032-0.02080.061348.9267-2.9694102.8725
381.61860.6383-0.38432.2134-1.35632.6171-0.1137-0.0783-0.0006-0.1159-0.0215-0.2623-0.01760.11780.13520.03150.02690.01490.05380.00890.175955.8099-7.0531102.5174
392.0462-0.20380.57791.2299-0.54240.9867-0.0055-0.0116-0.1861-0.1436-0.0197-0.15330.12240.05130.02530.04840.03520.02780.03610.00580.125750.7021-17.6634102.1969
401.9375-2.0861-1.40124.47041.63171.61960.06670.0406-0.0885-0.1109-0.07130.2719-0.0635-0.09610.00460.0231-0.004-0.04340.06660.00530.104725.7308-4.7327109.5123
410.973-0.7154-0.29094.1211.55252.2765-0.0856-0.1664-0.02480.2440.1336-0.00240.05180.0613-0.04790.01850.0134-0.00520.06280.00530.078829.8615-5.3923116.4734
421.91650.2252-0.64981.41750.16720.996-0.0891-0.1016-0.1914-0.00450.06320.06140.1546-0.00740.02590.03410.0084-0.01220.03690.02030.10431.3493-17.2516113.1486
431.936-1.09572.11941.9748-1.8684.0424-0.00990.27240.061-0.2091-0.1393-0.03650.04140.15380.14920.04650.008-0.00310.0571-0.00660.054433.8239-10.70384.7815
443.792-1.82361.86282.6283-1.15613.04780.0516-0.002-0.2239-0.14930.08450.25940.1737-0.2377-0.13610.0932-0.0296-0.04050.03810.00110.04726.0661-14.729485.8452
451.08430.1852-0.03281.7025-0.09732.6517-0.0150.0836-0.1845-0.2160.0069-0.01860.43560.00320.00810.11920.0105-0.0270.0109-0.02290.088135.2631-23.303292.377
461.7499-1.16471.48392.8463-1.6822.5458-0.1155-0.0765-0.04730.14480.10080.0517-0.0662-0.13650.01470.04140.0032-0.02180.1054-0.00790.034516.67815.532773.2997
473.4246-1.08550.85522.6375-0.56941.29280.10520.0358-0.2391-0.1035-0.05030.18970.1941-0.0015-0.05490.1174-0.0078-0.07440.0931-0.01030.074615.9085-0.654968.3626
481.6130.23190.17262.0677-0.24371.47080.01640.168-0.1254-0.31030.00960.22390.1435-0.1773-0.02610.1254-0.0067-0.09110.1188-0.01970.080513.52515.994158.9313
491.1152-0.2349-0.74360.9551.01424.97620.0097-0.07210.0667-0.00270.0949-0.0013-0.2510.1196-0.10460.07530.0006-0.04840.07040.02250.066613.253827.467475.8282
502.6199-0.3955-0.32492.08430.1123.266-0.0006-0.1036-0.02460.11710.01990.1268-0.0082-0.3019-0.01930.04640.0271-0.03620.12130.00890.07134.364726.828778.7191
511.2256-0.62760.08781.77780.01351.4930.02210.13450.0036-0.1324-0.02370.1621-0.1085-0.18740.00160.0750.0264-0.06880.14940.02120.08055.030725.712164.8235
524.75411.82361.59761.27520.95881.77420.0732-0.1137-0.1983-0.05230.0136-0.15540.00970.107-0.08680.09820.009-0.04740.0971-0.0020.058329.135919.32865.1514
533.22510.93021.47343.11311.31893.1385-0.18850.15680.1724-0.23310.15110.0092-0.20370.23380.03740.0755-0.0391-0.03730.12090.02370.028834.533328.412361.0934
541.4138-0.0966-0.35731.40060.1081.829-0.01660.24410.0261-0.2590.02610.02950.02640.0443-0.00950.1317-0.0165-0.05690.14350.01410.032723.344322.140653.5648
554.360.6344-1.53470.8141-0.31511.28660.00890.23530.26470.02610.0772-0.1031-0.12760.0014-0.08610.11350.01830.03190.03720.01360.068929.742741.5014108.3503
565.5655-0.17920.05762.4047-0.02971.3520.0781-0.33610.16890.130.0052-0.1809-0.22460.1294-0.08340.1352-0.04690.05440.0519-0.0290.048535.003740.8819115.818
571.17110.4111-0.01331.4759-0.49980.40010.1015-0.080.21490.2008-0.02830.11-0.2095-0.0727-0.07320.19520.01470.07150.057-0.02290.097622.230444.8193119.7263
580.50440.42160.65650.69920.58375.3460.0070.0866-0.02570.04440.0080.14990.1563-0.2043-0.01490.12560.04720.00880.1280.0070.13669.839827.9135103.2312
591.69390.1407-0.60111.0657-0.26375.91510.01680.17120.025-0.0340.01850.223-0.5184-0.5056-0.03540.11420.1268-0.01680.16550.00570.09625.484934.911898.42
601.76030.37670.28961.20560.03111.53140.03660.00050.10820.0663-0.04450.3137-0.2618-0.4490.00790.11860.10810.03940.1515-0.00170.1153.730436.4783111.8318
610.4441-0.7606-0.13935.27850.69741.53880.106-0.02580.0636-0.0951-0.0264-0.2564-0.10060.0144-0.07960.0376-0.02610.01290.0526-0.00110.059623.532221.2943117.6843
620.8644-0.0143-0.48262.90520.80022.5275-0.003-0.0715-0.06540.15840.01520.09850.00320.1063-0.01220.03580.00840.02850.02180.01430.029719.59716.1151124.0392
631.2366-0.3559-0.5951.7342-0.2212.5410.0207-0.1072-0.00450.23840.0280.216-0.1973-0.1612-0.04870.07640.01340.05710.0350.00030.048912.273325.8287126.2461
641.29481.9882-0.15995.1577-0.760.3633-0.03790.01920.178-0.05780.05550.2303-0.0356-0.0499-0.01760.0493-0.03990.02830.0779-0.02830.0534-25.250816.327645.6282
654.3793.29650.1864.2319-0.41432.83190.2987-0.32960.29570.5852-0.32690.0251-0.10390.04340.02820.2034-0.10050.05610.0943-0.05610.0969-20.730621.806254.3354
661.9879-0.2882-0.54091.89070.18541.35790.0954-0.17250.05820.2117-0.06080.1387-0.1121-0.0836-0.03470.1017-0.07110.06280.0965-0.04680.0542-30.13049.891755.6583
670.90570.06850.80340.9531-0.75934.12360.00280.10810.0249-0.1463-0.06410.04160.10310.2650.06130.0505-0.00640.03020.0469-0.01420.0562-27.839-0.35831.4224
681.1833-0.22270.6862.3926-1.60093.8031-0.00430.04150.1004-0.12140.10880.16390.0221-0.3845-0.10450.0403-0.03820.01790.1004-0.01050.049-36.67860.873530.0931
691.24530.6384-0.07382.1361-0.16712.41530.0532-0.0807-0.02860.0271-0.0590.12560.2371-0.24970.00580.0516-0.05650.02730.0828-0.01220.0571-36.6556-5.138341.6509
705.3883-0.9112-2.46411.15090.23371.51580.1544-0.15070.34250.019-0.0493-0.16470.07730.1025-0.10510.0926-0.03880.01230.1154-0.01260.0953-9.63990.033844.4818
713.0275-1.2891-2.06281.52691.34842.7232-0.0792-0.1531-0.18330.1634-0.0747-0.09380.30340.14190.15390.0961-0.01070.02810.10520.03450.1113-8.8844-8.19845.2378
722.1858-0.3090.2361.2914-0.29511.87580.0266-0.3096-0.18240.1522-0.04780.00230.1670.04890.02110.0785-0.04050.0270.08790.01520.0545-18.6223-8.699353.1632
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A0 - 25
2X-RAY DIFFRACTION2A26 - 63
3X-RAY DIFFRACTION3A64 - 125
4X-RAY DIFFRACTION4B0 - 25
5X-RAY DIFFRACTION5B26 - 50
6X-RAY DIFFRACTION6B51 - 125
7X-RAY DIFFRACTION7C0 - 52
8X-RAY DIFFRACTION8C53 - 113
9X-RAY DIFFRACTION9C114 - 125
10X-RAY DIFFRACTION10D0 - 24
11X-RAY DIFFRACTION11D25 - 89
12X-RAY DIFFRACTION12D90 - 125
13X-RAY DIFFRACTION13E0 - 30
14X-RAY DIFFRACTION14E31 - 58
15X-RAY DIFFRACTION15E59 - 126
16X-RAY DIFFRACTION16F0 - 25
17X-RAY DIFFRACTION17F26 - 52
18X-RAY DIFFRACTION18F53 - 125
19X-RAY DIFFRACTION19G0 - 25
20X-RAY DIFFRACTION20G26 - 65
21X-RAY DIFFRACTION21G66 - 125
22X-RAY DIFFRACTION22H0 - 25
23X-RAY DIFFRACTION23H26 - 65
24X-RAY DIFFRACTION24H66 - 125
25X-RAY DIFFRACTION25I0 - 25
26X-RAY DIFFRACTION26I26 - 57
27X-RAY DIFFRACTION27I58 - 125
28X-RAY DIFFRACTION28J0 - 25
29X-RAY DIFFRACTION29J26 - 64
30X-RAY DIFFRACTION30J65 - 125
31X-RAY DIFFRACTION31K0 - 25
32X-RAY DIFFRACTION32K26 - 50
33X-RAY DIFFRACTION33K51 - 125
34X-RAY DIFFRACTION34L0 - 29
35X-RAY DIFFRACTION35L30 - 95
36X-RAY DIFFRACTION36L96 - 125
37X-RAY DIFFRACTION37M0 - 25
38X-RAY DIFFRACTION38M26 - 76
39X-RAY DIFFRACTION39M77 - 125
40X-RAY DIFFRACTION40N0 - 30
41X-RAY DIFFRACTION41N31 - 62
42X-RAY DIFFRACTION42N63 - 125
43X-RAY DIFFRACTION43O0 - 30
44X-RAY DIFFRACTION44O31 - 59
45X-RAY DIFFRACTION45O60 - 126
46X-RAY DIFFRACTION46P0 - 25
47X-RAY DIFFRACTION47P26 - 74
48X-RAY DIFFRACTION48P75 - 125
49X-RAY DIFFRACTION49Q0 - 25
50X-RAY DIFFRACTION50Q26 - 59
51X-RAY DIFFRACTION51Q60 - 125
52X-RAY DIFFRACTION52R0 - 21
53X-RAY DIFFRACTION53R22 - 57
54X-RAY DIFFRACTION54R58 - 125
55X-RAY DIFFRACTION55S1 - 30
56X-RAY DIFFRACTION56S31 - 58
57X-RAY DIFFRACTION57S59 - 125
58X-RAY DIFFRACTION58T0 - 25
59X-RAY DIFFRACTION59T26 - 60
60X-RAY DIFFRACTION60T61 - 125
61X-RAY DIFFRACTION61U0 - 23
62X-RAY DIFFRACTION62U24 - 74
63X-RAY DIFFRACTION63U75 - 125
64X-RAY DIFFRACTION64V0 - 25
65X-RAY DIFFRACTION65V26 - 52
66X-RAY DIFFRACTION66V53 - 125
67X-RAY DIFFRACTION67W1 - 25
68X-RAY DIFFRACTION68W26 - 61
69X-RAY DIFFRACTION69W62 - 125
70X-RAY DIFFRACTION70X1 - 25
71X-RAY DIFFRACTION71X26 - 64
72X-RAY DIFFRACTION72X65 - 126

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