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- PDB-1rxs: E. coli uridine phosphorylase: 2'-deoxyuridine phosphate complex -

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Basic information

Entry
Database: PDB / ID: 1rxs
TitleE. coli uridine phosphorylase: 2'-deoxyuridine phosphate complex
ComponentsUridine phosphorylase
KeywordsTRANSFERASE / pentosyltransferase / uridine phosphorylase / 2'-deoxyuridine / 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
2'-DEOXYURIDINE / : / PHOSPHATE ION / META VANADATE / Uridine phosphorylase
Similarity search - Component
Biological speciesEscherichia coli (E. coli)
MethodX-RAY DIFFRACTION / MOLECULAR REPLACEMENT / Resolution: 2.8 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 / Refinement description / Version format compliance
Revision 1.3Mar 13, 2024Group: Advisory / Data collection ...Advisory / Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_validate_close_contact / struct_conn / struct_ncs_dom_lim / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_validate_close_contact.auth_asym_id_1 / _pdbx_validate_close_contact.auth_asym_id_2 / _pdbx_validate_close_contact.auth_seq_id_1 / _pdbx_validate_close_contact.auth_seq_id_2 / _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_conn.ptnr2_label_seq_id / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Revision 1.4Apr 3, 2024Group: Refinement description / Category: pdbx_initial_refinement_model

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: Uridine phosphorylase
a: Uridine phosphorylase
B: Uridine phosphorylase
b: Uridine phosphorylase
C: Uridine phosphorylase
c: Uridine phosphorylase
D: Uridine phosphorylase
d: Uridine phosphorylase
E: Uridine phosphorylase
e: Uridine phosphorylase
F: Uridine phosphorylase
R: Uridine phosphorylase
G: Uridine phosphorylase
P: Uridine phosphorylase
H: Uridine phosphorylase
h: Uridine phosphorylase
I: Uridine phosphorylase
i: Uridine phosphorylase
J: Uridine phosphorylase
j: Uridine phosphorylase
K: Uridine phosphorylase
k: Uridine phosphorylase
L: Uridine phosphorylase
l: Uridine phosphorylase
M: Uridine phosphorylase
m: Uridine phosphorylase
N: Uridine phosphorylase
Q: Uridine phosphorylase
O: Uridine phosphorylase
o: Uridine phosphorylase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)837,549115
Polymers815,67230
Non-polymers21,87785
Water28,4821581
1
A: Uridine phosphorylase
a: Uridine phosphorylase
B: Uridine phosphorylase
b: Uridine phosphorylase
C: Uridine phosphorylase
c: Uridine phosphorylase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)167,51023
Polymers163,1346
Non-polymers4,37517
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area26370 Å2
ΔGint-198 kcal/mol
Surface area43680 Å2
MethodPISA
2
D: Uridine phosphorylase
d: Uridine phosphorylase
E: Uridine phosphorylase
e: Uridine phosphorylase
F: Uridine phosphorylase
R: Uridine phosphorylase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)167,51023
Polymers163,1346
Non-polymers4,37517
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area26530 Å2
ΔGint-194 kcal/mol
Surface area44100 Å2
MethodPISA
3
G: Uridine phosphorylase
P: Uridine phosphorylase
H: Uridine phosphorylase
h: Uridine phosphorylase
I: Uridine phosphorylase
i: Uridine phosphorylase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)167,83325
Polymers163,1346
Non-polymers4,69919
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area27320 Å2
ΔGint-192 kcal/mol
Surface area42670 Å2
MethodPISA
4
J: Uridine phosphorylase
j: Uridine phosphorylase
K: Uridine phosphorylase
k: Uridine phosphorylase
L: Uridine phosphorylase
l: Uridine phosphorylase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)167,51023
Polymers163,1346
Non-polymers4,37517
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area26520 Å2
ΔGint-196 kcal/mol
Surface area43580 Å2
MethodPISA
5
M: Uridine phosphorylase
m: Uridine phosphorylase
N: Uridine phosphorylase
Q: Uridine phosphorylase
O: Uridine phosphorylase
o: Uridine phosphorylase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)167,18721
Polymers163,1346
Non-polymers4,05215
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area25560 Å2
ΔGint-192 kcal/mol
Surface area44880 Å2
MethodPISA
Unit cell
Length a, b, c (Å)160.958, 98.212, 242.729
Angle α, β, γ (deg.)90.00, 109.09, 90.00
Int Tables number4
Space group name H-MP1211
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11B
21C
31D
41E
51F
61H
71i
81J
91K
101N
111O
121Q
131R
12a
22b
32c
42e
52G
62h
72I
82j
92k
102l
112M
122P
13A
23d
33L
43m
53o

NCS domain segments:

Component-ID: 1 / Beg auth comp-ID: SER / Beg label comp-ID: SER / End auth comp-ID: LEU / End label comp-ID: LEU / Refine code: 1 / Label seq-ID: 4 - 253

Dom-IDEns-IDAuth asym-IDLabel asym-IDAuth seq-ID
11BC1004 - 1253
21CE1004 - 1253
31DG1004 - 1253
41EI1004 - 1253
51FK1004 - 1253
61HO1004 - 1253
71iR1004 - 1253
81JS1004 - 1253
91KU1004 - 1253
101NAA1004 - 1253
111OCA1004 - 1253
121QBA1004 - 1253
131RL1004 - 1253
12aB2004 - 2253
22bD2004 - 2253
32cF2004 - 2253
42eJ2004 - 2253
52GM2004 - 2253
62hP2004 - 2253
72IQ2004 - 2253
82jT2004 - 2253
92kV2004 - 2253
102lX2004 - 2253
112MY2004 - 2253
122PN2004 - 2253
13AA3004 - 3253
23dH3004 - 3253
33LW3004 - 3253
43mZ3004 - 3253
53oDA3004 - 3253

NCS ensembles :
ID
1
2
3

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Components

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Protein , 1 types, 30 molecules AaBbCcDdEeFRGPHhIiJjKkLlMmNQOo

#1: Protein ...
Uridine phosphorylase / / UrdPase / UPase


Mass: 27189.055 Da / Num. of mol.: 30
Source method: isolated from a genetically manipulated source
Details: This structure consists of thirty monomers, twelve of which are in the closed conformation, thirteen are in the intermediate (partially closed) conformation and five in the open conformation. ...Details: This structure consists of thirty monomers, twelve of which are in the closed conformation, thirteen are in the intermediate (partially closed) conformation and five in the open conformation. The closed and intermediate monomers contain substrate (2'-deoxyuridine and phosphate). Due to the large size of the model it was refined using three template models, each of which was the best observed example of an individual conformation, and shell scripts were written to create the 30 monomer model from these input models and the ncs operators relating them. The vanadate component of this structure is an artifact of the crystal conditions with no functional significance. See "REMARK 3" for further details.
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, 1666 molecules

#2: Chemical
ChemComp-K / POTASSIUM ION


Mass: 39.098 Da / Num. of mol.: 15 / Source method: obtained synthetically / Formula: K
#3: Chemical
ChemComp-V7O / META VANADATE


Mass: 660.579 Da / Num. of mol.: 20 / Source method: obtained synthetically / Formula: O19V7
#4: Chemical...
ChemComp-PO4 / PHOSPHATE ION / Phosphate


Mass: 94.971 Da / Num. of mol.: 25 / Source method: obtained synthetically / Formula: PO4
#5: Chemical...
ChemComp-DUR / 2'-DEOXYURIDINE / Deoxyuridine


Mass: 228.202 Da / Num. of mol.: 25 / Source method: obtained synthetically / Formula: C9H12N2O5 / Comment: antivirus*YM
#6: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 1581 / 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: batch method under oil / pH: 7.5
Details: TRIS HCL, PEG4000, POTASSIUM ACETATE, 2'-DEOXYURIDINE, SODIUM ORTHOVANADATE, pH 7.50, BATCH METHOD UNDER OIL, temperature 289K

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Data collection

DiffractionMean temperature: 115 K
Diffraction sourceSource: ROTATING ANODE / Type: RIGAKU RU200 / Wavelength: 1.5418 Å
DetectorType: MARRESEARCH / Detector: IMAGE PLATE / Date: Aug 5, 2002 / Details: OSMIC
RadiationMonochromator: NI FILTER / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.5418 Å / Relative weight: 1
ReflectionResolution: 2.8→40.49 Å / Num. all: 173525 / Num. obs: 173525 / % possible obs: 97.8 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 3.1 % / Biso Wilson estimate: 46.18 Å2 / Rmerge(I) obs: 0.123 / Net I/σ(I): 5.4
Reflection shellResolution: 2.8→2.94 Å / Redundancy: 3.1 % / Rmerge(I) obs: 0.413 / Mean I/σ(I) obs: 1.8 / Num. unique all: 19170 / % possible all: 95.3

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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: DETWINNED HEXAMERIC NATIVE UP

Resolution: 2.8→26.75 Å / Cor.coef. Fo:Fc: 0.937 / Cor.coef. Fo:Fc free: 0.905 / SU B: 13.538 / SU ML: 0.262 / TLS residual ADP flag: LIKELY RESIDUAL / Isotropic thermal model: ISOTROPIC (TLS REFINEMENT) / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 0 / ESU R Free: 0.367 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: TLS and restrained refinement was carried out using REFMAC5. Each conformation was restrained together using ncs restraints (tight positional (0.05a) and loose thermal (5.0a3) restraints). ...Details: TLS and restrained refinement was carried out using REFMAC5. Each conformation was restrained together using ncs restraints (tight positional (0.05a) and loose thermal (5.0a3) restraints). Each monomer was split into two TLS domains, comprising the mobile and fixed regions of each monomer. This structure consists of thirty monomers, twelve of which are in the closed conformation, thirteen are in the intermediate (partially closed) conformation and five in the open conformation. Closed and intermediate conformation monomers contain substrate (2'-deoxyuridine and phosphate). Due to the large size of the model it was refined using three template models, each of which was the best observed example of an individual conformation, and shell scripts were written to create the 30 monomer model from these input models and the NCS operators relating them. The 30 monomer model was then refined using refmac5 and ncs restraints were applied as a tight positional (0.05a) and loose thermal (5.0a3) restraints. These restraints, along with tls restraints where the mobile and fixed regions of each monomer were treated as separate TLS domains, were applied to each conformation with each member of a conformation being restrained against the template model. The closed conformation monomers have 2000 added to each residue number, the intermediate monomers have 1000 added to each residue number and the open monomers have 3000 added to each reside number. Such renumbering was required for manipulation of the model and to allow the use of ncs restraints in refinement using refmac5. Each monomer has its associated water molecules added to the chain with a residue number starting at 300. Therefore a closed monomer has its first water molecule as residue 2301, an intermediate monomer has 1301 and an open monomer 3301. Residues 254 to 299 are not present in each chain. The twelve closed monomers are in chains: A, B, C, E, G, H, I, J, K, L, M, and P. The thirteen intermediate monomers are in chains B, C, D, E, F, H, I, J, K, N, O, Q, and R. The five open monomers are in chains: A, D, L, M, and O. Lower and upper case chain letters in the released model are equivalent. A large torus of electron density inside the central pore of each hexamer was modelled as a meta-vanavdate ion. Sodium orthovanadate was present in the crystallisation conditions, and therefore the trimeric head of the meta- vanadate ion from 1DKT (Human cyclin dependent kinase subunit type-A complex with meta vanadate) was used as a template model. The vanadate component of this structure is an artifact of the crystal conditions with no functional significance, as two other up substrate complexes have been solved in the absence of vanadate and no density corresponding to metavanadate is observed
RfactorNum. reflection% reflectionSelection details
Rfree0.21814 8725 5 %RANDOM
Rwork0.17585 ---
all0.17794 166227 --
obs0.17794 166227 99.16 %-
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: 17.286 Å2
Baniso -1Baniso -2Baniso -3
1--0.11 Å20 Å20.1 Å2
2--0.91 Å20 Å2
3----0.73 Å2
Refine analyze
FreeObs
Luzzati coordinate error0.3668 Å0.387 Å
Luzzati d res low-26.75 Å
Refinement stepCycle: LAST / Resolution: 2.8→26.75 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms55267 0 760 1581 57608
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0130.02156927
X-RAY DIFFRACTIONr_bond_other_d
X-RAY DIFFRACTIONr_angle_refined_deg1.3621.96677327
X-RAY DIFFRACTIONr_angle_other_deg
X-RAY DIFFRACTIONr_dihedral_angle_1_deg5.99557297
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_restr0.0880.29180
X-RAY DIFFRACTIONr_gen_planes_refined0.0040.0241975
X-RAY DIFFRACTIONr_gen_planes_other
X-RAY DIFFRACTIONr_nbd_refined0.2150.228407
X-RAY DIFFRACTIONr_nbd_other
X-RAY DIFFRACTIONr_nbtor_refined
X-RAY DIFFRACTIONr_nbtor_other
X-RAY DIFFRACTIONr_xyhbond_nbd_refined0.150.23280
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined0.0710.222
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined0.5520.2262
X-RAY DIFFRACTIONr_symmetry_vdw_other
X-RAY DIFFRACTIONr_symmetry_hbond_refined0.5210.213
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_mcbond_it0.4741.536405
X-RAY DIFFRACTIONr_mcbond_other
X-RAY DIFFRACTIONr_mcangle_it0.966258639
X-RAY DIFFRACTIONr_scbond_it1.639320522
X-RAY DIFFRACTIONr_scangle_it3.0114.518688
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION

Ens-IDDom-IDAuth asym-IDNumberTypeRms dev position (Å)Weight position
11B1851tight positional0.050.05
12C1851tight positional0.050.05
13D1851tight positional0.040.05
14E1851tight positional0.040.05
15F1851tight positional0.050.05
16H1851tight positional0.050.05
11I1851tight positional0.050.05
18J1851tight positional0.040.05
19K1851tight positional0.050.05
110N1851tight positional0.050.05
111O1851tight positional0.040.05
112Q1851tight positional0.040.05
113R1851tight positional0.050.05
22A1817tight positional0.060.05
22B1817tight positional0.060.05
22C1817tight positional0.050.05
22E1817tight positional0.050.05
25G1817tight positional0.050.05
22H1817tight positional0.040.05
27I1817tight positional0.040.05
22J1817tight positional0.060.05
22K1817tight positional0.060.05
22L1817tight positional0.040.05
211M1817tight positional0.040.05
212P1817tight positional0.060.05
31A1880tight positional0.060.05
33D1880tight positional0.050.05
33L1880tight positional0.050.05
33M1880tight positional0.050.05
33O1880tight positional0.040.05
11B1851tight thermal0.110.5
12C1851tight thermal0.10.5
13D1851tight thermal0.080.5
14E1851tight thermal0.080.5
15F1851tight thermal0.10.5
16H1851tight thermal0.10.5
11I1851tight thermal0.090.5
18J1851tight thermal0.090.5
19K1851tight thermal0.090.5
110N1851tight thermal0.070.5
111O1851tight thermal0.080.5
112Q1851tight thermal0.070.5
113R1851tight thermal0.10.5
22A1817tight thermal0.120.5
22B1817tight thermal0.120.5
22C1817tight thermal0.110.5
22E1817tight thermal0.10.5
25G1817tight thermal0.10.5
22H1817tight thermal0.090.5
27I1817tight thermal0.080.5
22J1817tight thermal0.110.5
22K1817tight thermal0.10.5
22L1817tight thermal0.080.5
211M1817tight thermal0.090.5
212P1817tight thermal0.120.5
31A1880tight thermal0.120.5
33D1880tight thermal0.090.5
33L1880tight thermal0.090.5
33M1880tight thermal0.090.5
33O1880tight thermal0.080.5
LS refinement shellResolution: 2.8→2.872 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.281 651 -
Rwork0.23 11991 -
obs-11991 98.24 %
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)
11.30320.8840.89511.41180.22111.10290.002-0.05030.03960.0173-0.07050.0689-0.0739-0.05510.06850.08850.0232-0.00410.0897-0.0530.1656-0.20610.932323.4927
24.05872.1684.08663.86452.46075.6191-0.3305-0.2080.8699-0.5626-0.43170.8511-1.1146-0.49030.76220.27270.0789-0.13970.0692-0.05510.3754-1.847917.457819.1529
31.492-0.1710.09170.9265-0.00910.6739-0.0114-0.0541-0.02570.048-0.04080.09-0.0425-0.09010.05220.1244-0.0078-0.02150.0761-0.03510.2081-8.7697-2.675342.9925
43.7781-0.9166-1.63522.90890.7721.5873-0.25650.0116-0.46060.20080.13950.4040.2708-0.12870.1170.1463-0.02780.02650.00830.01240.2742-10.0763-18.46645.7149
51.408-0.40780.18791.2505-0.57381.4115-0.0516-0.2521-0.14230.1280.0712-0.0274-0.0896-0.0312-0.01960.12860.0036-0.00320.15040.01040.180910.4397-8.274767.73
63.95160.5374-2.17718.5892-4.92693.2073-0.0565-0.66290.35931.72620.011-0.0741-1.03710.04680.04550.43710.0356-0.05850.2499-0.10560.14920.9193.57173.3248
70.6841-0.05080.36431.0050.20871.545-0.0247-0.15080.04880.083-0.0210.012-0.0840.1320.04570.1331-0.0121-0.00490.17820.00720.186331.1871-2.145566.3867
83.01341.42122.12664.47791.45991.4508-0.0207-0.1189-0.19770.1940.2216-0.28510.16090.4229-0.20080.1320.0207-0.04420.22930.05590.178640.6462-14.737963.1566
91.5425-0.25770.02231.2061-0.16791.44710.0060.1473-0.0122-0.0374-0.0148-0.1166-0.17680.33980.00880.1568-0.05940.00460.24480.01260.216443.68344.143837.9294
1014.8602-6.0895-1.60258.28593.74811.70940.72420.62611.616-0.9039-0.3898-1.1781-1.02870.3917-0.33440.4545-0.12620.14850.26640.10140.303247.625317.253146.5833
110.5653-0.0312-0.26731.4914-0.50941.18020.01090.11690.0383-0.0393-0.0693-0.1027-0.06750.22420.05840.1425-0.02750.01890.215-0.01710.196330.43778.903921.4433
121.61260.8229-0.38866.7867-2.67272.61360.0520.5388-0.3806-0.8601-0.0885-0.32580.25230.58530.03640.22570.01080.08280.3224-0.09410.291828.6837-3.76911.7057
132.7208-0.06480.04832.25150.50351.6202-0.08760.1074-0.4238-0.36580.2205-0.4286-0.05740.356-0.13290.4135-0.03250.15730.2842-0.11480.360747.64390.5641129.422
1411.5947-7.09860.531113.3240.80570.31640.15260.40240.8872-1.5830.1022-1.7956-0.62340.6765-0.25480.6177-0.23880.3630.3782-0.11490.468754.308214.2419134.9693
153.46761.885-1.20972.1508-0.3641.7005-0.0369-0.1052-0.45770.016-0.0333-0.29580.08670.26640.07020.334-0.02510.03860.2192-0.03690.235135.1124.1544112.2929
165.94083.6015-4.47979.845-7.257214.1703-0.4833-0.0183-1.4279-0.7345-0.4626-1.37591.51321.09240.94580.46080.02920.10990.2512-0.15330.517731.9772-10.7171104.315
171.55510.19-0.07380.98720.63672.0666-0.04920.24940.0522-0.14580.01670.13180.0602-0.4140.03240.3751-0.0398-0.02830.3278-0.00120.25443.61523.1545115.537
184.52155.59893.3167.81043.35096.6221-0.29770.29141.0444-0.436-0.19161.3862-0.771-0.69750.48920.41420.1004-0.06760.35590.04130.52266.060717.2222107.8959
191.793-0.52090.17131.5939-0.35461.1668-0.03590.02540.0015-0.12720.04480.1980.0321-0.2479-0.00890.2785-0.0568-0.04010.2787-0.02510.248-4.86545.9419135.2902
203.1985-2.0336-2.23056.26891.41270.7758-0.3379-0.0026-0.41120.0162-0.02410.64050.5804-0.74590.3620.3458-0.1263-0.04960.4042-0.03660.4291-9.3924-8.1433141.5821
211.4068-0.172-0.06581.5873-0.32441.7245-0.0492-0.1044-0.02060.10110.0863-0.01630.0834-0.1304-0.0370.2562-0.0056-0.01720.2148-0.04140.195713.38832.0069160.741
223.3452.6686-4.53538.9256-6.38337.69150.3635-0.870.53681.5294-0.3391-0.1548-1.29110.168-0.02440.53930.0044-0.08850.3024-0.14930.25366.666916.481163.4939
231.18120.48110.58822.5341.0152.23350.0072-0.0023-0.08960.0589-0.0117-0.04780.25740.06410.00450.2380.01480.0250.14670.00020.177835.05843.6074158.5378
246.34752.36345.532311.16178.31277.90470.5004-0.5769-0.69542.0301-0.479-0.05612.0919-0.1714-0.02150.84890.01270.07470.17730.11410.302242.2995-10.857159.3157
251.0778-0.056-0.49181.0331-0.08671.5835-0.07020.2358-0.0341-0.24410.010.00950.1787-0.17620.06020.3019-0.0408-0.02680.16990.00840.1823-78.5437-3.0281161.8591
26-0.3241.47912.95753.512.22396.3182-0.02920.3510.4458-0.675-0.05660.2586-0.4651-0.30620.08580.3350.0121-0.00040.28480.11190.275-78.065811.3044154.5908
271.47060.0326-0.08721.3518-0.40520.9376-0.04960.00060.02660.00590.11090.1326-0.0583-0.1065-0.06130.2034-0.0265-0.00410.0640.01220.187-86.6753-1.3711181.9221
282.5214-3.2978-1.71235.90990.88312.57-0.2044-0.1434-0.3067-0.0260.15280.48640.208-0.31350.05150.17-0.0457-0.02080.08630.03250.2072-88.4134-15.8523188.6862
291.2915-0.0825-0.39721.5619-0.51062.23720.0294-0.26320.00240.263-0.0595-0.1097-0.07990.25380.03010.2812-0.0237-0.03180.1838-0.00680.2119-66.8537-1.5029206.6868
304.72841.8342-3.3399.9194-7.67196.87630.2199-0.51150.59041.6967-0.1902-0.1381-1.80090.2121-0.02970.7711-0.0477-0.05920.1219-0.0760.1581-75.843911.6926209.3913
311.72540.4135-0.24961.33260.38771.43270.0335-0.51910.07250.2195-0.0455-0.2895-0.07350.46240.0120.3063-0.0243-0.12950.46490.03070.3268-45.96363.3401203.5285
325.32281.78151.6826.85364.93653.4233-0.1197-0.7714-0.70281.1946-0.0627-0.21511.03780.56450.18240.53030.1539-0.04660.68580.26360.5252-36.9974-10.0026203.2999
331.59680.0901-0.28321.1153-0.08141.3072-0.01230.003-0.108-0.0482-0.0376-0.4233-0.06590.46210.04990.2253-0.04270.05530.41250.03050.49-34.11571.9843174.1224
345.1599-0.68440.05492.47651.33421.98720.04780.02830.8717-0.3634-0.131-0.8294-0.6430.66450.08330.3964-0.16730.07220.5160.05990.6424-30.427616.6585179.5578
351.76120.8997-0.42951.5337-0.51311.7547-0.10740.1759-0.0167-0.190.0843-0.2478-0.02370.25130.0230.2897-0.03960.09030.24870.00830.3065-47.75142.9082157.2968
360.37851.9246-1.50798.3648-5.54379.8123-0.19540.3224-0.5373-0.7774-0.3105-0.84110.84521.04340.50590.38480.04680.17820.3181-0.02050.38-49.5204-11.6154150.3542
371.79990.03050.41931.2863-0.05152.6477-0.0164-0.3206-0.13230.2893-0.02360.14860.1473-0.39590.04010.2745-0.0390.03110.2320.02530.221616.7409-2.5602252.81
382.743-0.7323-1.57699.9671-6.57728.2128-0.1068-0.57370.44112.099-0.1708-0.0454-1.4281-0.49250.27760.61080.0682-0.0420.41-0.15590.30648.681110.4618258.0755
391.273-0.05930.54540.95170.81331.9367-0.0064-0.0399-0.01080.0350.0841-0.04370.080.0875-0.07760.16450.0291-0.01630.14530.02540.168737.10372.184247.0933
402.97542.53131.54843.58721.43332.93330.2785-0.124-0.73860.4725-0.0116-0.56470.88520.6136-0.26690.31150.1324-0.09780.2863-0.00770.287445.4932-11.2335244.2545
411.6347-0.54930.11731.21910.57532.19340.04560.22430.0144-0.17610.047-0.0489-0.27080.4874-0.09260.2422-0.0420.01580.31430.00780.178344.70423.5032216.4584
4215.7767-7.5868-2.95018.40443.85981.86150.8410.56691.5903-1.1504-0.2275-1.176-1.44990.9081-0.61350.5995-0.2280.21110.3960.07130.318350.419317.5797222.0669
430.86880.08240.20890.8482-0.18551.85940.05890.1990.0224-0.1172-0.0798-0.011-0.19810.20530.02090.2960.0416-0.03330.2479-0.02810.183928.96396.3151201.8217
44-1.3242-0.8181.84153.2692-2.54056.81420.22970.405-0.426-0.7476-0.2247-0.12530.70060.3443-0.0050.36270.1246-0.00840.2912-0.03490.289325.2295-7.6207194.7273
452.25540.390.37291.9699-0.32091.97380.0696-0.1070.0893-0.1038-0.12180.3781-0.0834-0.49160.05210.21130.074-0.10450.3223-0.08750.3146-1.04380.6087210.1857
463.58245.89644.83089.04684.17159.7672-0.0082-0.23661.4646-0.1185-0.65261.6901-0.9862-1.41770.66080.37330.3285-0.09590.412-0.11850.5587-2.781516.3209203.4971
471.3295-0.24250.65732.0180.03962.60030.0694-0.2688-0.12440.0147-0.19280.5656-0.0854-0.88070.12330.1808-0.013-0.05920.5236-0.09340.4858-6.34380.6505231.1266
485.392-2.728-0.78965.30390.51795.0067-0.0818-0.5647-1.0054-0.0823-0.02311.52461.2476-0.7210.10490.3877-0.301-0.08280.55090.08310.8736-7.7549-14.4037236.5901
492.51670.6208-0.432.0884-0.23473.50620.03670.5540.2737-0.31140.1643-0.1377-0.48890.148-0.20110.31450.00520.07530.47540.03970.2572-51.11495.508864.5327
502.30693.1182-0.15188.4923-1.42063.5282-0.19310.8499-0.2598-1.32670.3991-0.21940.6322-0.1477-0.2060.3867-0.00770.09230.658-0.07910.2985-58.5707-6.714257.2181
513.725-0.9254-1.42973.07591.99173.79530.38490.3606-0.0365-0.1573-0.3683-0.2417-0.3476-0.0803-0.01660.21620.030.02250.32350.01180.2858-35.9386-1.603378.1302
5214.4805-8.6926-6.800510.87978.92998.67461.48190.03182.3204-1.88830.1759-2.3372-2.59330.8608-1.65780.8247-0.28890.39550.3523-0.01120.7156-26.096511.558683.0835
533.10041.1441-0.28272.07220.43041.89180.5866-1.0169-0.16990.6571-0.4878-0.2721-0.07640.2463-0.09880.6161-0.3165-0.14080.65650.12110.2632-41.8859-2.0988109.1921
5413.14534.56350.12157.16950.63782.58820.9551-1.6831-1.45721.1091-0.8075-1.07030.48470.4131-0.14760.6046-0.2134-0.3170.55830.43690.5549-36.4499-17.0956106.3991
553.37351.6799-0.25314.5608-0.47990.83010.9441-1.10830.19361.2193-0.90530.0764-0.22220.2359-0.03880.8321-0.50940.08030.7402-0.10340.1767-62.6743-2.2552115.8873
561.39130.3364-3.692211.6673-3.964312.08880.4923-0.98071.00522.3156-0.7308-0.6426-0.96980.3280.23851.1081-0.58790.23470.911-0.48920.6823-67.306812.0689121.8553
572.83750.6557-0.63923.5684-0.22361.10030.4797-0.14610.94070.3141-0.22031.0558-0.1524-0.1064-0.25940.3041-0.08660.27050.3528-0.13430.8357-85.50026.512695.4923
5811.7661-6.6682-6.856111.49222.79713.47540.44840.5067-0.79430.1253-0.80212.34580.2602-0.6140.35370.3812-0.20390.19770.3517-0.25970.8481-90.6889-7.8148100.9752
595.11911.94770.32732.19970.20371.55910.1083-0.05140.6758-0.0186-0.120.5529-0.1698-0.31920.01180.19170.06690.01530.38090.06370.5074-81.3475.96174.3788
6015.84223.01134.40654.42540.57454.0987-0.0913-0.56452.578-0.2272-0.14441.0916-0.8938-0.9970.23570.4120.217-0.03680.4820.21320.9668-80.2322.002968.3762
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A3004 - 3091
2X-RAY DIFFRACTION1A3110 - 3139
3X-RAY DIFFRACTION1A3154 - 3215
4X-RAY DIFFRACTION1A3246 - 3253
5X-RAY DIFFRACTION2A3092 - 3109
6X-RAY DIFFRACTION2A3140 - 3153
7X-RAY DIFFRACTION2A3216 - 3245
8X-RAY DIFFRACTION3a2004 - 2091
9X-RAY DIFFRACTION3a2110 - 2139
10X-RAY DIFFRACTION3a2154 - 2215
11X-RAY DIFFRACTION3a2246 - 2253
12X-RAY DIFFRACTION4a2092 - 2109
13X-RAY DIFFRACTION4a2140 - 2153
14X-RAY DIFFRACTION4a2216 - 2245
15X-RAY DIFFRACTION5B1004 - 1091
16X-RAY DIFFRACTION5B1110 - 1139
17X-RAY DIFFRACTION5B1154 - 1215
18X-RAY DIFFRACTION5B1246 - 1253
19X-RAY DIFFRACTION6B1092 - 1109
20X-RAY DIFFRACTION6B1140 - 1153
21X-RAY DIFFRACTION6B1216 - 1245
22X-RAY DIFFRACTION7b2004 - 2091
23X-RAY DIFFRACTION7b2110 - 2139
24X-RAY DIFFRACTION7b2154 - 2215
25X-RAY DIFFRACTION7b2246 - 2253
26X-RAY DIFFRACTION8b2092 - 2109
27X-RAY DIFFRACTION8b2140 - 2153
28X-RAY DIFFRACTION8b2216 - 2245
29X-RAY DIFFRACTION9C1004 - 1091
30X-RAY DIFFRACTION9C1110 - 1139
31X-RAY DIFFRACTION9C1154 - 1215
32X-RAY DIFFRACTION9C1246 - 1253
33X-RAY DIFFRACTION10C1092 - 1109
34X-RAY DIFFRACTION10C1140 - 1153
35X-RAY DIFFRACTION10C1216 - 1245
36X-RAY DIFFRACTION11c2004 - 2091
37X-RAY DIFFRACTION11c2110 - 2139
38X-RAY DIFFRACTION11c2154 - 2215
39X-RAY DIFFRACTION11c2246 - 2253
40X-RAY DIFFRACTION12c2092 - 2109
41X-RAY DIFFRACTION12c2140 - 2153
42X-RAY DIFFRACTION12c2216 - 2245
43X-RAY DIFFRACTION13D1004 - 1091
44X-RAY DIFFRACTION13D1110 - 1139
45X-RAY DIFFRACTION13D1154 - 1215
46X-RAY DIFFRACTION13D1246 - 1253
47X-RAY DIFFRACTION14D1092 - 1109
48X-RAY DIFFRACTION14D1140 - 1153
49X-RAY DIFFRACTION14D1216 - 1245
50X-RAY DIFFRACTION15d3004 - 3091
51X-RAY DIFFRACTION15d3110 - 3139
52X-RAY DIFFRACTION15d3154 - 3215
53X-RAY DIFFRACTION15d3246 - 3253
54X-RAY DIFFRACTION16d3092 - 3109
55X-RAY DIFFRACTION16d3140 - 3153
56X-RAY DIFFRACTION16d3216 - 3245
57X-RAY DIFFRACTION17E1004 - 1091
58X-RAY DIFFRACTION17E1110 - 1139
59X-RAY DIFFRACTION17E1154 - 1215
60X-RAY DIFFRACTION17E1246 - 1253
61X-RAY DIFFRACTION18E1092 - 1109
62X-RAY DIFFRACTION18E1140 - 1153
63X-RAY DIFFRACTION18E1216 - 1245
64X-RAY DIFFRACTION19e2004 - 2091
65X-RAY DIFFRACTION19e2110 - 2139
66X-RAY DIFFRACTION19e2154 - 2215
67X-RAY DIFFRACTION19e2246 - 2253
68X-RAY DIFFRACTION20e2092 - 2109
69X-RAY DIFFRACTION20e2140 - 2153
70X-RAY DIFFRACTION20e2216 - 2245
71X-RAY DIFFRACTION21F1004 - 1091
72X-RAY DIFFRACTION21F1110 - 1139
73X-RAY DIFFRACTION21F1154 - 1215
74X-RAY DIFFRACTION21F1246 - 1253
75X-RAY DIFFRACTION22F1092 - 1109
76X-RAY DIFFRACTION22F1140 - 1153
77X-RAY DIFFRACTION22F1216 - 1245
78X-RAY DIFFRACTION23R1004 - 1091
79X-RAY DIFFRACTION23R1110 - 1139
80X-RAY DIFFRACTION23R1154 - 1215
81X-RAY DIFFRACTION23R1246 - 1253
82X-RAY DIFFRACTION24R1092 - 1109
83X-RAY DIFFRACTION24R1140 - 1153
84X-RAY DIFFRACTION24R1216 - 1245
85X-RAY DIFFRACTION25G2004 - 2091
86X-RAY DIFFRACTION25G2110 - 2139
87X-RAY DIFFRACTION25G2154 - 2215
88X-RAY DIFFRACTION25G2246 - 2253
89X-RAY DIFFRACTION26G2092 - 2109
90X-RAY DIFFRACTION26G2140 - 2153
91X-RAY DIFFRACTION26G2216 - 2245
92X-RAY DIFFRACTION27P2004 - 2091
93X-RAY DIFFRACTION27P2110 - 2139
94X-RAY DIFFRACTION27P2154 - 2215
95X-RAY DIFFRACTION27P2246 - 2253
96X-RAY DIFFRACTION28P2092 - 2109
97X-RAY DIFFRACTION28P2140 - 2153
98X-RAY DIFFRACTION28P2216 - 2245
99X-RAY DIFFRACTION29H1004 - 1091
100X-RAY DIFFRACTION29H1110 - 1139
101X-RAY DIFFRACTION29H1154 - 1215
102X-RAY DIFFRACTION29H1246 - 1253
103X-RAY DIFFRACTION30H1092 - 1109
104X-RAY DIFFRACTION30H1140 - 1153
105X-RAY DIFFRACTION30H1216 - 1245
106X-RAY DIFFRACTION31h2004 - 2091
107X-RAY DIFFRACTION31h2110 - 2139
108X-RAY DIFFRACTION31h2154 - 2215
109X-RAY DIFFRACTION31h2246 - 2253
110X-RAY DIFFRACTION32h2092 - 2109
111X-RAY DIFFRACTION32h2140 - 2153
112X-RAY DIFFRACTION32h2216 - 2245
113X-RAY DIFFRACTION33I2004 - 2091
114X-RAY DIFFRACTION33I2110 - 2139
115X-RAY DIFFRACTION33I2154 - 2215
116X-RAY DIFFRACTION33I2246 - 2253
117X-RAY DIFFRACTION34I2092 - 2109
118X-RAY DIFFRACTION34I2140 - 2153
119X-RAY DIFFRACTION34I2216 - 2245
120X-RAY DIFFRACTION35i1004 - 1091
121X-RAY DIFFRACTION35i1110 - 1139
122X-RAY DIFFRACTION35i1154 - 1215
123X-RAY DIFFRACTION35i1246 - 1253
124X-RAY DIFFRACTION36i1092 - 1109
125X-RAY DIFFRACTION36i1140 - 1153
126X-RAY DIFFRACTION36i1216 - 1245
127X-RAY DIFFRACTION37J1004 - 1091
128X-RAY DIFFRACTION37J1110 - 1139
129X-RAY DIFFRACTION37J1154 - 1215
130X-RAY DIFFRACTION37J1246 - 1253
131X-RAY DIFFRACTION38J1092 - 1109
132X-RAY DIFFRACTION38J1140 - 1153
133X-RAY DIFFRACTION38J1216 - 1245
134X-RAY DIFFRACTION39j2004 - 2091
135X-RAY DIFFRACTION39j2110 - 2139
136X-RAY DIFFRACTION39j2154 - 2215
137X-RAY DIFFRACTION39j2246 - 2253
138X-RAY DIFFRACTION40j2092 - 2109
139X-RAY DIFFRACTION40j2140 - 2153
140X-RAY DIFFRACTION40j2216 - 2245
141X-RAY DIFFRACTION41K1004 - 1091
142X-RAY DIFFRACTION41K1110 - 1139
143X-RAY DIFFRACTION41K1154 - 1215
144X-RAY DIFFRACTION41K1246 - 1253
145X-RAY DIFFRACTION42K1092 - 1109
146X-RAY DIFFRACTION42K1140 - 1153
147X-RAY DIFFRACTION42K1216 - 1245
148X-RAY DIFFRACTION43k2004 - 2091
149X-RAY DIFFRACTION43k2110 - 2139
150X-RAY DIFFRACTION43k2154 - 2215
151X-RAY DIFFRACTION43k2246 - 2253
152X-RAY DIFFRACTION44k2092 - 2109
153X-RAY DIFFRACTION44k2140 - 2153
154X-RAY DIFFRACTION44k2216 - 2245
155X-RAY DIFFRACTION45L3004 - 3091
156X-RAY DIFFRACTION45L3110 - 3139
157X-RAY DIFFRACTION45L3154 - 3215
158X-RAY DIFFRACTION45L3246 - 3253
159X-RAY DIFFRACTION46L3092 - 3109
160X-RAY DIFFRACTION46L3140 - 3153
161X-RAY DIFFRACTION46L3216 - 3245
162X-RAY DIFFRACTION47l2004 - 2091
163X-RAY DIFFRACTION47l2110 - 2139
164X-RAY DIFFRACTION47l2154 - 2215
165X-RAY DIFFRACTION47l2246 - 2253
166X-RAY DIFFRACTION48l2092 - 2109
167X-RAY DIFFRACTION48l2140 - 2153
168X-RAY DIFFRACTION48l2216 - 2245
169X-RAY DIFFRACTION49M2004 - 2091
170X-RAY DIFFRACTION49M2110 - 2139
171X-RAY DIFFRACTION49M2154 - 2215
172X-RAY DIFFRACTION49M2246 - 2253
173X-RAY DIFFRACTION50M2092 - 2109
174X-RAY DIFFRACTION50M2140 - 2153
175X-RAY DIFFRACTION50M2216 - 2245
176X-RAY DIFFRACTION51m3004 - 3091
177X-RAY DIFFRACTION51m3110 - 3139
178X-RAY DIFFRACTION51m3154 - 3215
179X-RAY DIFFRACTION51m3246 - 3253
180X-RAY DIFFRACTION52m3092 - 3109
181X-RAY DIFFRACTION52m3140 - 3153
182X-RAY DIFFRACTION52m3216 - 3245
183X-RAY DIFFRACTION53N1004 - 1091
184X-RAY DIFFRACTION53N1110 - 1139
185X-RAY DIFFRACTION53N1154 - 1215
186X-RAY DIFFRACTION53N1246 - 1253
187X-RAY DIFFRACTION54N1092 - 1109
188X-RAY DIFFRACTION54N1140 - 1153
189X-RAY DIFFRACTION54N1216 - 1245
190X-RAY DIFFRACTION55Q1004 - 1091
191X-RAY DIFFRACTION55Q1110 - 1139
192X-RAY DIFFRACTION55Q1154 - 1215
193X-RAY DIFFRACTION55Q1246 - 1253
194X-RAY DIFFRACTION56Q1092 - 1109
195X-RAY DIFFRACTION56Q1140 - 1153
196X-RAY DIFFRACTION56Q1216 - 1245
197X-RAY DIFFRACTION57O1004 - 1091
198X-RAY DIFFRACTION57O1110 - 1139
199X-RAY DIFFRACTION57O1154 - 1215
200X-RAY DIFFRACTION57O1246 - 1253
201X-RAY DIFFRACTION58O1092 - 1109
202X-RAY DIFFRACTION58O1140 - 1153
203X-RAY DIFFRACTION58O1216 - 1245
204X-RAY DIFFRACTION59o3004 - 3091
205X-RAY DIFFRACTION59o3110 - 3139
206X-RAY DIFFRACTION59o3154 - 3215
207X-RAY DIFFRACTION59o3246 - 3253
208X-RAY DIFFRACTION60o3092 - 3109
209X-RAY DIFFRACTION60o3140 - 3153
210X-RAY DIFFRACTION60o3216 - 3245

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