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- PDB-1rxy: E. coli uridine phosphorylase: type-B native -

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Open data


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Basic information

Entry
Database: PDB / ID: 1rxy
TitleE. coli uridine phosphorylase: type-B native
ComponentsUridine phosphorylase
KeywordsTRANSFERASE / pentosyltransferase / uridine phosphorylase / induced fit / specificity / potassium
Function / homology
Function and homology information


uridine catabolic process / uridine phosphorylase / nucleotide catabolic process / UMP salvage / uridine phosphorylase activity / purine nucleoside catabolic process / purine-nucleoside phosphorylase activity / potassium ion binding / DNA damage response / protein-containing complex ...uridine catabolic process / uridine phosphorylase / nucleotide catabolic process / UMP salvage / uridine phosphorylase activity / purine nucleoside catabolic process / purine-nucleoside phosphorylase activity / potassium ion binding / DNA damage response / protein-containing complex / ATP binding / identical protein binding / cytosol
Similarity search - Function
Uridine phosphorylase / Nucleoside phosphorylase, conserved site / Purine and other phosphorylases family 1 signature. / Nucleoside phosphorylase domain / Nucleoside phosphorylase domain / Phosphorylase superfamily / Nucleoside phosphorylase superfamily / Rossmann fold / 3-Layer(aba) Sandwich / Alpha Beta
Similarity search - Domain/homology
ACETATE ION / : / Uridine phosphorylase
Similarity search - Component
Biological speciesEscherichia coli (E. coli)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.7 Å
AuthorsCaradoc-Davies, T.T. / Cutfield, S.M. / Lamont, I.L. / Cutfield, J.F.
CitationJournal: J.Mol.Biol. / Year: 2004
Title: Crystal structures of escherichia coli uridine phosphorylase in two native and three complexed forms reveal basis of substrate specificity, induced conformational changes and influence of potassium
Authors: Caradoc-Davies, T.T. / Cutfield, S.M. / Lamont, I.L. / Cutfield, J.F.
History
DepositionDec 18, 2003Deposition site: RCSB / Processing site: PDBJ
Revision 1.0Apr 13, 2004Provider: repository / Type: Initial release
Revision 1.1Apr 29, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Advisory / Derived calculations / Version format compliance
Revision 1.3Oct 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 / pdbx_struct_conn_angle / struct_conn / 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_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.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.value / _struct_conn.pdbx_dist_value / _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_conn.ptnr2_label_seq_id / _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: Uridine phosphorylase
B: Uridine phosphorylase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)54,8498
Polymers54,3782
Non-polymers4706
Water7,476415
1
A: Uridine phosphorylase
B: Uridine phosphorylase
hetero molecules

A: Uridine phosphorylase
B: Uridine phosphorylase
hetero molecules

A: Uridine phosphorylase
B: Uridine phosphorylase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)164,54624
Polymers163,1346
Non-polymers1,41118
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_665-y+1,x-y+1,z1
crystal symmetry operation3_565-x+y,-x+1,z1
Buried area23870 Å2
ΔGint-206 kcal/mol
Surface area48520 Å2
MethodPISA, PQS
Unit cell
Length a, b, c (Å)152.928, 152.928, 50.864
Angle α, β, γ (deg.)90.00, 90.00, 120.00
Int Tables number146
Space group name H-MH3

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Components

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Protein , 1 types, 2 molecules AB

#1: Protein Uridine phosphorylase / / UrdPase / UPase


Mass: 27189.055 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Details: This model represents a new native form of E. coli up, where the 163-185 region of both monomers is ordered. The dimer also containins a bound potassium ion, which allows the monomers to ...Details: This model represents a new native form of E. coli up, where the 163-185 region of both monomers is ordered. The dimer also containins a bound potassium ion, which allows the monomers to pack more tightly together than those of the type-A native up dimer.
Source: (gene. exp.) Escherichia coli (E. coli) / Gene: UDP / Plasmid: pPROEX::pvdS / Species (production host): Escherichia coli / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: P12758, uridine phosphorylase

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Non-polymers , 5 types, 421 molecules

#2: Chemical ChemComp-K / POTASSIUM ION


Mass: 39.098 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: K
#3: Chemical ChemComp-ACT / ACETATE ION / Acetate


Mass: 59.044 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C2H3O2
#4: Chemical ChemComp-SO4 / SULFATE ION / Sulfate


Mass: 96.063 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: SO4
#5: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol


Mass: 92.094 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C3H8O3
#6: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 415 / 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: 2.25 Å3/Da / Density % sol: 44.85 %
Crystal growTemperature: 289 K / Method: vapor diffusion, hanging drop / pH: 7.5
Details: TRIS HCL, PEG4000, POTASSIUM ACETATE, pH 7.50, VAPOR DIFFUSION, HANGING DROP, temperature 289K

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Data collection

DiffractionMean temperature: 110 K
Diffraction sourceSource: SYNCHROTRON / Site: NSLS / Beamline: X26C / Wavelength: 1.1 Å
DetectorType: ADSC QUANTUM 4 / Detector: CCD / Date: Apr 21, 1999
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.1 Å / Relative weight: 1
ReflectionResolution: 1.7→16.54 Å / Num. all: 48715 / Num. obs: 48715 / % possible obs: 99.9 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 5.4 % / Biso Wilson estimate: 21.544 Å2 / Rmerge(I) obs: 0.053 / Net I/σ(I): 9.7
Reflection shellResolution: 1.7→1.79 Å / Redundancy: 5.1 % / Rmerge(I) obs: 0.337 / Mean I/σ(I) obs: 2.2 / Num. unique all: 7095 / % possible all: 99.9

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Processing

Software
NameVersionClassification
MOSFLMdata reduction
SCALAdata scaling
AMoREphasing
REFMAC5.1.24refinement
CCP4(SCALA)data scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: TYPE-A NATIVE (1LGG)

1lgg
PDB Unreleased entry


Resolution: 1.7→16.1 Å / Cor.coef. Fo:Fc: 0.979 / Cor.coef. Fo:Fc free: 0.968 / SU B: 1.285 / SU ML: 0.044 / TLS residual ADP flag: LIKELY RESIDUAL / Isotropic thermal model: ISOTROPIC (TLS REFINEMENT) / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 0 / ESU R: 0.085 / ESU R Free: 0.086
Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.16442 2478 5.1 %RANDOM
Rwork0.12819 ---
obs0.13002 46224 99.98 %-
all-46224 --
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: 12.299 Å2
Baniso -1Baniso -2Baniso -3
1-0.03 Å20.02 Å20 Å2
2--0.03 Å20 Å2
3----0.05 Å2
Refine analyze
FreeObs
Luzzati coordinate error0.086 Å0.085 Å
Luzzati d res low-16.1 Å
Refinement stepCycle: LAST / Resolution: 1.7→16.1 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms3703 0 28 415 4146
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0160.0213890
X-RAY DIFFRACTIONr_bond_other_d0.0020.023609
X-RAY DIFFRACTIONr_angle_refined_deg1.5471.9495291
X-RAY DIFFRACTIONr_angle_other_deg1.26438353
X-RAY DIFFRACTIONr_dihedral_angle_1_deg5.9445498
X-RAY DIFFRACTIONr_dihedral_angle_2_deg
X-RAY DIFFRACTIONr_dihedral_angle_3_deg
X-RAY DIFFRACTIONr_dihedral_angle_4_deg
X-RAY DIFFRACTIONr_chiral_restr0.1680.2638
X-RAY DIFFRACTIONr_gen_planes_refined0.0060.024333
X-RAY DIFFRACTIONr_gen_planes_other0.0050.02752
X-RAY DIFFRACTIONr_nbd_refined0.2140.2597
X-RAY DIFFRACTIONr_nbd_other0.2350.23781
X-RAY DIFFRACTIONr_nbtor_refined
X-RAY DIFFRACTIONr_nbtor_other0.0780.21952
X-RAY DIFFRACTIONr_xyhbond_nbd_refined0.1540.2227
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined0.0310.22
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined0.0980.27
X-RAY DIFFRACTIONr_symmetry_vdw_other0.3120.267
X-RAY DIFFRACTIONr_symmetry_hbond_refined0.2090.215
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_mcbond_it0.6831.52496
X-RAY DIFFRACTIONr_mcbond_other
X-RAY DIFFRACTIONr_mcangle_it1.10924039
X-RAY DIFFRACTIONr_scbond_it1.56231394
X-RAY DIFFRACTIONr_scangle_it2.3344.51252
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
LS refinement shellResolution: 1.7→1.744 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.212 172 -
Rwork0.167 3367 -
obs-3367 100 %
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)
16.4185-0.15164.94963.0399-5.638410.584-0.089-0.4938-0.39730.34840.1310.26920.1182-0.5144-0.04210.2876-0.01740.04320.23940.05050.23635.53256.53516.962
28.7532-1.2932-4.6519-7.174.3072.98250.18170.2131-0.18690.0003-0.09960.18910.09530.0182-0.08210.2782-0.00190.02160.18280.0360.29137.91555.34611.926
383.965820.906215.56028.438511.026912.59690.6706-1.46840.35880.5252-0.56780.46360.1191-0.2471-0.10280.30410.04460.03080.24970.09460.19314.46654.31619.637
48.84493.963-3.473714.38030.46084.8744-0.0110.0948-0.46860.3636-0.14860.2414-0.07080.07330.15960.25330.03650.0060.21530.07210.260618.1951.72617.027
58.46232.63225.484210.7148-10.03167.27690.0796-0.1854-0.18860.1488-0.032-0.25890.03520.2495-0.04750.2260.0663-0.02240.19740.03740.311223.2858.83512.544
67.09031.6456.24883.67425.04842.1057-0.11360.1278-0.2447-0.04770.24210.060.02480.1494-0.12840.24290.02420.01160.22320.00770.292318.10158.9252.995
7-0.5749-0.71329.71028.7755-3.129712.61540.1850.2280.1812-0.84340.07110.74990.88110.1612-0.2560.28820.01490.01090.234-0.02840.285210.58253.752-2.833
816.7432-2.739-0.08553.67193.12952.81060.51531.0744-0.5524-1.1573-0.28640.24050.080.156-0.22890.33230.11480.02830.2044-0.04870.3216.55450.497-2.379
919.6437-8.7666-5.653321.37172.042510.43720.82890.4634-0.0927-0.6921-0.58380.09970.02930.365-0.24510.23570.1250.05080.14390.01730.313822.77550.56-0.749
1015.9341-8.28033.1898-5.0851-0.13172.06330.2983-0.3827-0.3987-0.4728-0.516-0.04360.50960.53020.21770.24040.1039-0.00570.1711-0.00440.349425.58347.0945.374
113.5369-1.6432-5.67716.62771.52991.4185-0.2462-0.345-0.11180.21720.1684-0.21370.244-0.1260.07790.26850.03310.00850.16490.04270.314314.72646.718.827
126.2293-2.02454.8223.1756-0.87150.46510.283-0.2188-0.2972-0.171-0.15570.4140.12590.0789-0.12730.25420.01750.03760.1840.02750.30833.49953.2375.763
132.0102-1.58780.89233.8854-1.0638-1.17890.1233-0.2092-0.1659-0.13140.0077-0.05660.0712-0.158-0.1310.26840.02660.01640.18140.00780.30912.06951.6865.38
1412.62649.3894-3.67347.1511-0.4824-0.9332-0.17820.026-0.268-0.1423-0.0495-0.27760.1545-0.02830.22760.22280.07790.00480.21080.04780.325624.83850.4288.922
1519.4356-7.4549-3.17811.90185.004517.4970.1056-1.30.15710.1970.5323-0.36110.40870.7838-0.63790.23550.0947-0.05820.2320.02540.307529.63353.06311.23
166.7896-0.45575.73080.4892-1.66098.227-0.08480.364-0.08910.2746-0.113-0.06180.04220.19290.19780.23910.0380.00450.18270.03350.328519.27754.9547.131
175.8301-3.82024.63495.3258-2.38291.45550.00460.20080.0368-0.1869-0.2037-0.04370.26080.05040.19910.24750.03350.02550.231-0.00490.30458.39559.766-0.796
184.4047-1.76360.9775-2.93150.70570.6833-0.04640.0081-0.08880.0061-0.0209-0.02470.0755-0.20530.06730.26750.01420.00410.2374-0.01190.27514.83665.5151.847
19-1.73290.2910.65191.5152-0.21184.7827-0.01980.0076-0.1924-0.0618-0.1245-0.0815-0.0373-0.03560.14440.25340.02320.00790.24190.01610.28717.51163.6936.776
202.1892-1.2158-0.55690.94450.57321.786-0.09250.1231-0.03790.17510.0176-0.12460.0325-0.02040.07490.26030.01230.00250.24370.03530.270711.42862.59211.313
2120.2576-9.71431.30628.5211.1992-2.7561-0.0585-0.3172-0.39370.35660.12040.3058-0.24420.1523-0.06190.27310.0503-0.00890.23710.04940.24613.7361.04616.473
221.75772.2513-1.92065.40890.57333.45940.0683-0.0686-0.14390.1321-0.1249-0.1005-0.12320.01520.05660.24220.0515-0.01210.22440.02350.282119.68963.9411.554
23-2.0279-1.4827-1.9613.1953-1.36691.8565-0.0318-0.042-0.339-0.18940.09230.10220.2478-0.0749-0.06050.25240.0325-0.00490.2339-0.01580.282918.79662.2-1.32
244.7981-15.80548.649133.8529-10.74528.13260.4782-0.2161-0.2723-1.29390.50360.99621.2043-1.4529-0.98180.3327-0.0664-0.03450.2248-0.00530.186516.264.95-13.077
250.4876-0.13087.70834.0613-0.50725.43410.21010.52830.3981-0.4781-0.1183-0.01650.15110.4869-0.09180.25170.04660.06610.3413-0.0050.166419.25873.924-19.2
268.2764-13.774410.110175.022226.382926.29210.44251.222-0.1436-0.9582-0.00490.12470.14770.7006-0.43760.18490.13890.07530.3643-0.03320.134922.90368.99-18.696
2715.8103-0.39824.70535.2564.65772.04060.48160.3891-0.5005-0.21810.0233-0.13051.11280.3116-0.50480.37920.1171-0.01210.2796-0.08350.185423.65363.618-15.772
28-0.6222-0.2972-0.6307-0.7790.0093.87230.01290.21560.11760.08530.0201-0.00310.15820.1613-0.0330.24670.03590.02440.2721-0.01760.272322.68170.788-6.749
291.51812.08881.3775-0.39170.21690.8844-0.0331-0.0455-0.13220.0002-0.0183-0.0082-0.0259-0.04350.05140.26420.01240.00650.25080.00710.256813.04177.605-2.641
300.8477-1.7007-0.8238-1.11960.31086.10580.08230.0863-0.07750.0918-0.0543-0.0422-0.10180.1925-0.0280.2671-0.00540.01420.2376-0.01320.2745.98174.722-2.048
31-1.11520.0161.7870.1634-1.36665.4852-0.1502-0.0098-0.067-0.04010.0396-0.0561-0.03570.11130.11050.2615-0.00030.01150.25230.00890.26816.04375.6586.322
32-1.56080.18380.49350.5957-1.7411-2.46750.05330.00550.09520.0691-0.03290.02220.16920.0977-0.02040.266-0.00840.0040.26160.00420.2679.00983.054.365
33-0.3256-0.3392-0.1539-0.6109-0.17971.02580.0465-0.0805-0.13180.0478-0.03750.02940.0475-0.0068-0.0090.25570.01030.00270.25740.00770.275716.48179.5123.55
348.62710.3071-3.17-0.20554.3502-0.83580.0337-0.02830.3122-0.05540.1102-0.15510.14320.143-0.14390.25130.0192-0.00530.2487-0.00830.285427.11773.0994.263
354.6929-1.5514-1.06564.51471.67610.8947-0.0984-0.05950.118-0.01960.1589-0.19160.11890.0911-0.06050.21850.03080.00110.2533-0.01780.291128.86769.410.992
366.9998-2.7248-3.22768.190.30294.55470-0.11310.3117-0.14250.0234-0.2745-0.11870.1679-0.02340.20260.05270.02220.252-0.02910.28830.50466.312-2.956
3713.6359-6.5315-1.53388.28053.00129.12350.0020.1220.0825-0.1361-0.0524-0.4146-0.19970.01180.05040.18110.05350.05980.2346-0.01210.299533.72761.782-7.818
385.4113-1.0016-3.5566.9775-1.2739-4.47810.17710.9225-0.01480.2634-0.2968-0.1790.0999-0.5760.11970.21990.14240.04910.394-0.04870.236530.46865.131-12.809
392.7329-6.0032.15262.13310.43514.12660.08030.21020.4531-0.0598-0.1202-0.12540.05490.22720.03990.22470.020.05260.2820.00510.258423.80173.965-9.511
402.57350.73654.4031-0.23150.41561.61960.0405-0.01150.0842-0.1278-0.06980.10980.16130.04650.02930.25940.02430.01740.2597-0.02670.252511.88172.951-7.32
411.01811.64682.81421.93252.31255.77750.03180.1213-0.08890.0161-0.0311-0.14730.0881-0.0523-0.00070.26560.00390.02570.2592-0.02950.2552.89267.424-10.634
423.80690.1466.56461.2865-1.72612.1847-0.16850.1818-0.0733-0.04330.00470.1352-0.11240.13230.16380.2769-0.00350.01740.2663-0.02690.22633.67172.512-14.108
4312.2428.75931.70324.5906-2.7673-1.0491-0.13260.2005-0.6268-0.61830.0825-0.25110.02830.12870.05010.2875-0.01360.02590.3132-0.04640.18931.39568.804-19.26
448.982-1.62371.3866-0.45590.4642-1.7806-0.08850.03150.5678-0.0344-0.22620.5367-0.1255-0.11170.31470.3371-0.0197-0.04020.2786-0.04060.1875-7.55370.106-18.207
4510.986.7554-0.17246.6993-2.86353.73950.23650.22740.54740.77-0.2036-0.0294-0.5317-0.1986-0.03290.33810.0329-0.04440.26060.00320.2105-2.20480.553-13.877
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471.59692.2980.32195.4683-1.07287.8701-0.10170.24750.3081-0.30050.24240.31030.1448-0.3356-0.14070.2662-0.0466-0.02590.2840.02660.225710.37679.803-16.095
483.082-2.35194.970516.3796-0.44494.7822-0.14270.21680.1353-0.3631-0.1955-0.05890.00970.0810.33820.2418-0.02780.02210.28260.00170.205215.73881.385-15.684
491.8275-1.70030.26112.2694-1.12720.2971-0.09220.23390.1027-0.02240.0792-0.06240.17090.03980.01290.25970.00470.02710.2819-0.02420.226815.53873.423-12.116
50-1.1485-1.00272.99564.0760.28182.63830.0034-0.0431-0.04590.0749-0.1286-0.04090.08-0.02520.12520.24440.01420.0230.2597-0.02090.261910.72467.685-4.683
513.48831.4064-0.30143.00490.04744.32440.0004-0.0432-0.0729-0.20260.0139-0.01620.13130.1184-0.01430.26650.01310.00860.23940.01050.270113.78770.7191.978
523.9455-0.3076-1.96944.9739-2.85470.40420.054-0.08780.0007-0.09320.05610.00860.086-0.0083-0.11010.26260.00820.0070.230.00040.263214.20972.9967.175
53-2.12291.62431.463410.40155.71621.29720.0406-0.1517-0.04810.4992-0.07350.13840.24360.24450.03290.27340.03390.0150.26560.01440.223216.44972.35212.105
54-1.3131.1483-3.6004-0.079-0.9065-4.0461-0.08470.0283-0.22810.1228-0.0347-0.0510.23240.2180.11940.2370.030.00970.2621-0.01530.289221.95768.2984.03
551.6974-0.73098.27599.77370.63176.7730.4286-0.0601-0.6577-0.2592-0.1835-0.20680.68880.0512-0.24510.28980.0446-0.01550.2281-0.06180.226120.98464.156-9.91
568.0418-4.35687.10422.1307-1.8738-1.26530.5835-0.0849-0.35090.0364-0.18260.56750.5099-0.4146-0.40080.4065-0.0041-0.0450.2792-0.03180.178914.02565.486-18.527
573.5483-6.49396.2371-7.67014.631715.2687-0.509-0.0482-0.0781-0.36091.11670.0367-0.43990.9303-0.60770.3685-0.04030.00770.1989-0.04710.170514.67367.777-26.167
5812.3307-10.561-2.731315.32532.998838.07580.1825-0.3017-0.5592-1.329-0.38231.04051.0434-1.09980.19980.24330.0418-0.07470.2319-0.12510.251721.91755.713-12.259
590.0708-4.4475.76755.91744.22519.42340.10470.0073-0.0256-0.06060.0075-0.0840.51140.4124-0.11210.20080.07530.0220.2495-0.05730.293226.04656.188-7.046
600.8525-1.5347.63436.35991.178.38630.02910.1355-0.14770.1202-0.1015-0.25520.19320.39380.07240.18640.05650.0290.2537-0.02480.315627.4458.625-2.193
616.3823-7.67331.90675.99845.21724.8152-0.01670.23930.23550.01820.0963-0.4442-0.15890.7526-0.07960.20470.0647-0.02870.2758-0.00820.330231.91959.9792.588
6211.1924-8.47994.5858.925-14.324140.35790.5638-0.8011-0.17130.6559-0.15680.27820.39720.3681-0.4070.2050.0638-0.04050.19860.00020.258129.5361.7727.926
638.56569.40684.489114.811911.614814.71980.30960.4353-0.0789-0.6658-0.1118-0.568-0.13570.5796-0.19790.28540.05120.06710.2117-0.08940.23951.70955.844-17.3
6411.5266.9941-1.65345.42534.06975.6410.2238-0.10090.07290.1183-0.1099-0.00150.3386-0.0394-0.1140.29840.04280.02720.1637-0.05290.2604-0.23554.195-12.271
65-4.663322.2822-11.17762.19938.46891.0566-0.32110.4689-0.98670.3310.80940.7717-0.03360.4249-0.48830.3587-0.0325-0.020.2008-0.09350.2253-6.44951.489-19.88
6616.1198-0.2209-4.73312.17791.84469.36070.00080.1977-0.7553-0.4424-0.0520.02180.2360.17280.05120.3346-0.02460.00750.1639-0.14050.2427-9.38848.079-17.097
672.3785-1.7524-1.50017.565812.385619.3909-0.0940.0631-0.25250.03050.16310.53220.335-0.0911-0.06910.298-0.0569-0.03880.195-0.06480.2656-15.93953.995-12.69
684.42040.79352.7068-3.1670.42247.773-0.1217-0.0911-0.21250.01290.0338-0.0801-0.0374-0.20690.0880.2882-0.019-0.02060.1768-0.03740.3044-10.96355.382-3.149
695.88484.07545.4764-6.2363.182119.93430.0461-0.2636-0.19480.76510.3076-0.6461.0263-0.1239-0.35370.29360.002-0.02870.16630.00940.3332-2.35251.9932.583
709.9014-1.5044-0.44364.8553-2.9354.21290.514-0.5667-0.58870.5367-0.2988-0.08940.1777-0.0235-0.21530.343-0.0848-0.02210.10180.02090.3314-7.02447.070.72
7145.051933.26094.793729.64445.14747.70521.4407-1.12050.02231.4226-1.27930.32130.0749-0.449-0.16140.3702-0.1420.06450.0665-0.01230.2926-13.3346.1520.539
7221.1914-5.0764-6.02968.10380.66166.656-0.13530.5149-1.012-0.1196-0.07430.36610.6308-0.54310.20960.2991-0.1013-0.01210.0936-0.05430.3669-15.69641.679-6.115
739.87697.3804-5.696815.2764-4.78039.49240.08160.722-0.8984-0.18970.0659-0.11780.20050.2501-0.14750.2862-0.01320.01320.1098-0.1290.3238-4.78644.23-9.156
747.96424.98913.58.19273.48450.08780.11080.4494-0.18590.11040.0836-0.3730.33560.3135-0.19440.27260.03610.02240.1995-0.03330.3014.5853.355-6.049
757.20565.01571.16322.89210.0076-0.09660.14860.1348-0.325-0.1047-0.0031-0.24830.21450.0294-0.14550.3031-0.00910.01010.1401-0.04830.3127-3.40649.761-5.687
7619.7291-1.2597-2.071-0.0688-3.00711.51990.30680.1115-0.0216-0.0474-0.0821-0.1240.215-0.1418-0.22470.312-0.0931-0.03570.1232-0.11220.3292-15.62245.577-9.018
7731.0465.5155-7.275114.1137-2.54314.725-0.3851.1774-0.316-0.51990.45730.1573-0.1836-1.0107-0.07230.278-0.0836-0.05490.1932-0.11210.3098-20.96947.052-11.44
7811.9636-0.57525.29973.77321.86111.7450.25790.2419-0.53640.0940.01830.15570.15740.2131-0.27620.2863-0.0330.00430.1713-0.04750.2969-11.21251.134-7.293
793.51514.42323.79175.47813.34583.4728-0.18610.0039-0.09210.07680.05660.02930.07420.120.12950.2775-0.0010.02090.203-0.01690.2859-1.72158.6030.465
802.5710.58651.0875-1.12550.48924.4059-0.10360.0914-0.1977-0.02430.04610.0618-0.07350.15580.05750.27790.01180.01090.2266-0.01530.27460.48364.985-2.246
81-0.9239-1.14831.8965-1.39050.33733.7694-0.02170.023-0.09740.00140.02810.05720.28090.1567-0.00640.2898-0.00550.01180.2355-0.03750.2847-1.72462.55-7.137
822.89541.1751.01246.8773-1.1731-2.85240.0631-0.0305-0.1571-0.2635-0.06670.23010.07790.00590.00360.2989-0.01420.01310.2323-0.06120.2294-5.27960.54-11.608
8311.41058.7635-3.321517.468-2.5408-3.3190.03470.1332-0.3283-0.55060.0217-0.47990.0716-0.146-0.05650.3232-0.0237-0.00040.2343-0.09860.2087-7.20458.367-16.701
843.6435-3.6681-3.73553.61261.1666.02770.04840.0356-0.2652-0.1333-0.05390.066-0.037-0.16920.00550.2971-0.0521-0.01950.2202-0.05480.2472-13.6559.834-11.758
850.2304-5.1881-0.34062.7648-1.06753.2184-0.0546-0.0948-0.00260.02490.2283-0.06830.31570.1073-0.17360.2851-0.0263-0.03570.2233-0.02210.2582-12.44558.5150.992
863.965410.490711.082411.274614.712121.2613-0.15130.2286-0.17771.0330.6655-0.36120.96021.6912-0.51420.32770.0890.00160.2374-0.00650.2276-10.42961.73312.807
872.8084-1.17982.88755.75822.62737.41430.2915-0.34550.31460.5313-0.0440.18920.2291-0.2129-0.24750.2742-0.0470.03820.26330.00070.2017-15.28970.02118.878
886.83222.84211.631812.0997-1.2418-0.12110.1452-0.7844-0.0711-0.1242-0.2128-1.08960.9856-0.71180.06760.3277-0.12550.03780.23260.0340.2021-17.73364.32918.458
8910.2324-4.1214-3.537412.2869-4.31377.52820.101-0.192-0.30160.27570.23920.05641.5155-0.3495-0.34020.4322-0.1135-0.0480.14270.04330.2247-17.32158.91715.608
902.8671-1.9394-0.48410.8781-2.56086.55760.06770.0067-0.0168-0.0871-0.17960.11110.2393-0.04540.11190.2759-0.05860.00660.2154-0.01720.2686-18.01566.0696.444
914.39640.3583-2.77910.0322-0.69891.76340.03340.0333-0.0857-0.0346-0.0373-0.0440.0210.02450.00390.2656-0.0091-0.00530.25-0.00440.2547-10.24474.8862.216
921.68531.4626-3.79420.0008-0.028310.04310.1844-0.0132-0.1531-0.0337-0.0391-0.0397-0.23340.0423-0.14520.25090.0067-0.00140.25530.00310.2634-2.773.7241.572
931.96072.04630.59970.75712.29491.8710.02-0.0181-0.0874-0.0112-0.01150.0756-0.0214-0.0162-0.00850.26570.01230.00510.2567-0.01250.251-2.96674.523-6.823
94-4.8682-1.236-2.22211.69473.68683.32450.00710.03510.0236-0.16790.01150.05320.08180.1262-0.01860.2619-0.0048-0.0050.2679-0.00320.2635-7.57581.079-4.865
950.0879-0.63760.07691.2889-1.6152-1.61510.0390.03080.0314-0.1398-0.03290.08990.17970.0385-0.00610.264-0.0191-0.0030.2706-0.01320.2626-14.04175.902-3.975
968.76153.4479-0.45032.7115-3.14374.4633-0.16960.3970.04670.00610.18020.2256-0.0194-0.1605-0.01060.2497-0.0191-0.03520.2282-0.01760.2885-22.89667.217-4.545
977.5918-0.4509-2.43994.7981-0.7067-4.5057-0.01130.25960.0872-0.02790.07570.10130.22-0.1826-0.06440.2465-0.0623-0.02170.2381-0.02240.284-23.77963.233-1.244
98-0.42932.4132-0.71328.5831-2.783611.97950.0212-0.1725-0.1160.1268-0.07990.45210.2822-0.03350.05860.2515-0.09480.00370.1781-0.01010.2994-24.76160.1182.789
997.615215.8325-6.307122.0641-5.769637.3705-0.3415-0.4842-0.57090.3739-0.2786-0.57261.5497-0.04650.620.3109-0.14950.08340.20250.01110.2892-26.2554.6757.562
1005.58721.1819-1.966135.6177.99910.25710.644-0.50350.36430.2366-0.20650.4590.2601-0.7518-0.43760.3364-0.21340.04480.2870.02640.2386-24.27158.75312.691
101-1.9693-0.68842.76851.9343-1.56881.0850.0095-0.11540.06130.1309-0.06650.1618-0.0588-0.17410.05690.2424-0.04790.04630.2533-0.01680.2799-19.81668.9369.186
1025.9936-2.0368-2.1141-0.464-0.71060.14530.01990.223-0.02180.03570.0097-0.08170.1656-0.0554-0.02960.261-0.0090.01240.250.00160.2678-8.02470.6676.897
1032.7335-0.58712.34420.9867-1.7327-0.2344-0.0122-0.0691-0.142-0.0134-0.0564-0.03550.051-0.05630.06860.26760.01190.01110.24340.01440.27391.94467.42310.21
104-0.077-3.72372.6263.66554.99446.47730.0578-0.28150.1563-0.0581-0.1588-0.1054-0.0988-0.05270.1010.24090.01180.01350.25870.01920.2570.172.2613.663
10512.5901-5.79-0.68232.41311.8702-2.1716-0.214-0.5568-0.62580.40920.13690.2080.0436-0.00350.07710.2660.01450.01350.29520.03770.22623.09269.2518.883
1067.56930.4048-4.714.0054-1.2403-1.5229-0.11790.00210.48090.12910.2178-0.4469-0.02-0.0829-0.09990.27980.0198-0.0620.2829-0.01950.216611.27772.5417.256
10719.7997-5.92335.369210.71062.531910.5256-0.04450.04351.1449-0.3138-0.1001-0.2651-0.63530.34640.14450.27920.00150.00330.2243-0.00240.27194.0981.3913.458
10815.87092.5601-3.7004-2.7335-0.836316.2487-0.1295-0.44020.5040.0472-0.00210.1103-0.10140.43790.13160.24960.0132-0.02260.2372-0.04840.2562-0.99978.92914.242
1095.69310.4732-1.94497.7426-0.26397.3515-0.1223-0.1830.39150.27610.1892-0.05190.12850.2167-0.06690.22760.03390.00070.2665-0.03620.2314-8.06477.77815.654
1101.55612.17942.308110.70131.53221.5492-0.0917-0.06330.11430.0909-0.06150.14720.1406-0.10930.15320.23620.01320.01470.2597-0.00750.2419-13.63878.02315.29
1110.86521.17241.4624.75411.05991.4546-0.1112-0.06680.0421-0.00720.08550.03470.10340.00120.02570.256-0.0190.01710.24730.00640.2456-11.63570.29611.713
112-1.675-0.26850.74422.90941.08320.05770.01470.0849-0.0215-0.0163-0.1135-0.00350.0620.0020.09870.245-0.01190.00690.2533-0.00060.2746-5.71165.784.249
1131.93612.49141.39611.67270.3433-0.64760.08420.0368-0.14470.0351-0.0349-0.16920.0683-0.0641-0.04930.2728-0.00870.00330.2519-0.01360.2692-9.39267.967-2.388
1145.4691.225-2.50283.70342.72161.0464-0.07540.09650.0566-0.15980.145-0.05120.04720.1025-0.06960.2757-0.0036-0.0160.2447-0.01330.2304-10.3770.057-7.6
1154.5354-5.35052.85298.18-1.759312.55030.15120.21240.0557-0.854-0.11730.1320.3782-0.0695-0.03380.2765-0.023300.2415-0.02490.1848-12.48668.802-12.501
116-1.04111.2351-4.70110.07160.2988-7.4471-0.080.0133-0.3261-0.159-0.0279-0.04410.2314-0.11670.10790.2646-0.03-0.0010.2514-0.0330.2855-16.87663.648-4.254
1172.75720.527411.17893.3491.162214.42560.41530.1327-0.40660.2904-0.31130.03770.8489-0.3244-0.1040.3605-0.0106-0.02820.18270.01470.2262-14.95959.9479.72
1181.10472.42910.449210.2274-0.6768-3.04040.3498-0.2058-0.2759-0.0058-0.3069-0.5310.34860.4886-0.04290.39290.0533-0.05640.25320.01550.193-8.36762.9518.22
1194.1196-7.26823.414238.8993-6.958211.6541-0.2466-0.4361-0.1754-0.15881.13750.5017-0.0845-1.0269-0.89090.37180.0748-0.00160.25480.0020.1289-9.74863.99925.919
1206.722812.20278.672913.553123.448125.48660.5305-0.0387-0.3578-0.56210.596-0.73860.28560.4401-1.12640.48330.0282-0.1510.17040.00310.2005-7.16553.7824.1
1217.04320.39817.240919.61357.07672.3901-0.1101-0.0595-0.13310.35720.34680.0810.88560.2581-0.23670.4644-0.0229-0.14610.10420.01780.1726-11.24150.13118.082
12212.36835.11079.351317.06415.952232.9114-0.38140.8313-0.310.88530.1699-0.43350.12190.93940.21150.3782-0.0532-0.1290.08880.07390.2208-13.79551.30112.112
1232.99588.62483.12510.04645.00486.11970.2090.0249-0.53790.2049-0.13260.0342-0.02030.1747-0.07630.2904-0.0791-0.01670.20380.03520.2511-17.13251.7777.12
1244.8793-4.45911.83260.5239-0.22415.21270.0562-0.124-0.04630.0183-0.02960.24860.3849-0.1741-0.02660.3026-0.08110.00430.1842-0.0130.2961-20.14353.1582.117
125-4.04-4.6322-7.21945.14922.9386.7653-0.07940.198-0.14230.2522-0.19930.30260.5824-0.49670.27870.2724-0.1044-0.02480.2426-0.05780.3-24.48954.174-2.664
12620.8603-7.99879.427832.001329.223145.572-0.15780.8147-0.5649-0.5362-0.22280.46490.0908-0.03670.38050.1936-0.05640.00180.1864-0.0570.2803-22.86555.455-7.981
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
1X-RAY DIFFRACTION1AA4 - 74 - 7
2X-RAY DIFFRACTION2AA8 - 118 - 11
3X-RAY DIFFRACTION3AA12 - 1312 - 13
4X-RAY DIFFRACTION4AA14 - 1714 - 17
5X-RAY DIFFRACTION5AA18 - 2118 - 21
6X-RAY DIFFRACTION6AA22 - 2522 - 25
7X-RAY DIFFRACTION7AA26 - 2926 - 29
8X-RAY DIFFRACTION8AA30 - 3330 - 33
9X-RAY DIFFRACTION9AA34 - 3734 - 37
10X-RAY DIFFRACTION10AA38 - 4138 - 41
11X-RAY DIFFRACTION11AA42 - 4542 - 45
12X-RAY DIFFRACTION12AA46 - 4946 - 49
13X-RAY DIFFRACTION13AA50 - 5350 - 53
14X-RAY DIFFRACTION14AA54 - 5754 - 57
15X-RAY DIFFRACTION15AA58 - 6158 - 61
16X-RAY DIFFRACTION16AA62 - 6562 - 65
17X-RAY DIFFRACTION17AA66 - 6966 - 69
18X-RAY DIFFRACTION18AA70 - 7370 - 73
19X-RAY DIFFRACTION19AA74 - 7774 - 77
20X-RAY DIFFRACTION20AA78 - 8178 - 81
21X-RAY DIFFRACTION21AA82 - 8582 - 85
22X-RAY DIFFRACTION22AA86 - 8986 - 89
23X-RAY DIFFRACTION23AA90 - 9390 - 93
24X-RAY DIFFRACTION24AA94 - 9794 - 97
25X-RAY DIFFRACTION25AA98 - 10198 - 101
26X-RAY DIFFRACTION26AA102 - 103102 - 103
27X-RAY DIFFRACTION27AA104 - 107104 - 107
28X-RAY DIFFRACTION28AA108 - 111108 - 111
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31X-RAY DIFFRACTION31AA120 - 123120 - 123
32X-RAY DIFFRACTION32AA124 - 127124 - 127
33X-RAY DIFFRACTION33AA128 - 131128 - 131
34X-RAY DIFFRACTION34AA132 - 135132 - 135
35X-RAY DIFFRACTION35AA136 - 139136 - 139
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37X-RAY DIFFRACTION37AA144 - 147144 - 147
38X-RAY DIFFRACTION38AA148 - 151148 - 151
39X-RAY DIFFRACTION39AA152 - 155152 - 155
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41X-RAY DIFFRACTION41AA160 - 163160 - 163
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44X-RAY DIFFRACTION44AA172 - 175172 - 175
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52X-RAY DIFFRACTION52AA204 - 207204 - 207
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91X-RAY DIFFRACTION91BB112 - 115112 - 115
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