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- PDB-6ay1: Crystal structure of a nucleoside diphosphate kinase NDK from Hel... -

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Basic information

Entry
Database: PDB / ID: 6ay1
TitleCrystal structure of a nucleoside diphosphate kinase NDK from Helicobacter pylori
ComponentsNucleoside diphosphate kinaseNucleoside-diphosphate kinase
KeywordsTRANSFERASE / NIAID / structural genomics / NDK / NDPK / kinase / ATP-dependent / Seattle Structural Genomics Center for Infectious Disease / SSGCID
Function / homology
Function and homology information


nucleoside-diphosphate kinase / CTP biosynthetic process / UTP biosynthetic process / GTP biosynthetic process / nucleoside diphosphate kinase activity / ATP binding / metal ion binding / cytoplasm
Similarity search - Function
Nucleoside diphosphate kinase-like domain / Nucleoside diphosphate kinase, active site / Nucleoside diphosphate kinase (NDPK) active site signature. / Nucleoside diphosphate kinase / Nucleoside diphosphate kinase-like domain / Nucleoside diphosphate kinase / NDK / Nucleoside diphosphate kinase-like domain superfamily / Alpha-Beta Plaits / 2-Layer Sandwich / Alpha Beta
Similarity search - Domain/homology
HEXANE-1,6-DIOL / ISOPROPYL ALCOHOL / Nucleoside diphosphate kinase
Similarity search - Component
Biological speciesHelicobacter pylori (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 2.05 Å
AuthorsEdwards, T.E. / Seattle Structural Genomics Center for Infectious Disease (SSGCID)
CitationJournal: To be Published
Title: Crystal structure of a nucleoside diphosphate kinase NDK from Helicobacter pylori
Authors: Edwards, T.E. / Dranow, D.M. / Lorimer, D.D.
History
DepositionSep 7, 2017Deposition site: RCSB / Processing site: RCSB
Revision 1.0Sep 20, 2017Provider: repository / Type: Initial release
Revision 1.1Oct 4, 2023Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ncs_dom_lim
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: Nucleoside diphosphate kinase
B: Nucleoside diphosphate kinase
C: Nucleoside diphosphate kinase
D: Nucleoside diphosphate kinase
E: Nucleoside diphosphate kinase
F: Nucleoside diphosphate kinase
G: Nucleoside diphosphate kinase
H: Nucleoside diphosphate kinase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)131,44014
Polymers130,8478
Non-polymers5936
Water5,891327
1
A: Nucleoside diphosphate kinase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)16,4162
Polymers16,3561
Non-polymers601
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Nucleoside diphosphate kinase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)16,5343
Polymers16,3561
Non-polymers1782
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
C: Nucleoside diphosphate kinase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)16,4742
Polymers16,3561
Non-polymers1181
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
D: Nucleoside diphosphate kinase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)16,4742
Polymers16,3561
Non-polymers1181
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
5
E: Nucleoside diphosphate kinase


Theoretical massNumber of molelcules
Total (without water)16,3561
Polymers16,3561
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
6
F: Nucleoside diphosphate kinase


Theoretical massNumber of molelcules
Total (without water)16,3561
Polymers16,3561
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
7
G: Nucleoside diphosphate kinase


Theoretical massNumber of molelcules
Total (without water)16,3561
Polymers16,3561
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
8
H: Nucleoside diphosphate kinase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)16,4742
Polymers16,3561
Non-polymers1181
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)63.190, 93.400, 208.490
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number19
Space group name H-MP212121
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11(chain A and ((resid 2 and (name N or name...
21(chain B and (resid 2 through 9 or (resid 10...
31(chain C and ((resid 2 and (name N or name...
41(chain D and (resid 2 through 9 or (resid 10...
51(chain E and (resid 2 through 9 or (resid 10...
61(chain G and (resid 2 through 11 or resid 13...
71(chain H and (resid 2 through 9 or (resid 10...

NCS domain segments:

Ens-ID: 1

Dom-IDComponent-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11LYSLYSLYSLYS(chain A and ((resid 2 and (name N or name...AA210
12HISHISLEULEU(chain A and ((resid 2 and (name N or name...AA0 - 1378 - 145
13HISHISLEULEU(chain A and ((resid 2 and (name N or name...AA0 - 1378 - 145
14HISHISLEULEU(chain A and ((resid 2 and (name N or name...AA0 - 1378 - 145
15HISHISLEULEU(chain A and ((resid 2 and (name N or name...AA0 - 1378 - 145
21LYSLYSILEILE(chain B and (resid 2 through 9 or (resid 10...BB2 - 910 - 17
22LYSLYSLYSLYS(chain B and (resid 2 through 9 or (resid 10...BB1018
23METMETLEULEU(chain B and (resid 2 through 9 or (resid 10...BB1 - 1379 - 145
24METMETLEULEU(chain B and (resid 2 through 9 or (resid 10...BB1 - 1379 - 145
25METMETLEULEU(chain B and (resid 2 through 9 or (resid 10...BB1 - 1379 - 145
26METMETLEULEU(chain B and (resid 2 through 9 or (resid 10...BB1 - 1379 - 145
31LYSLYSLYSLYS(chain C and ((resid 2 and (name N or name...CC210
32METMETLEULEU(chain C and ((resid 2 and (name N or name...CC1 - 1379 - 145
33METMETLEULEU(chain C and ((resid 2 and (name N or name...CC1 - 1379 - 145
34METMETLEULEU(chain C and ((resid 2 and (name N or name...CC1 - 1379 - 145
35METMETLEULEU(chain C and ((resid 2 and (name N or name...CC1 - 1379 - 145
41LYSLYSILEILE(chain D and (resid 2 through 9 or (resid 10...DD2 - 910 - 17
42LYSLYSLYSLYS(chain D and (resid 2 through 9 or (resid 10...DD1018
43METMETLEULEU(chain D and (resid 2 through 9 or (resid 10...DD1 - 1379 - 145
44METMETLEULEU(chain D and (resid 2 through 9 or (resid 10...DD1 - 1379 - 145
45METMETLEULEU(chain D and (resid 2 through 9 or (resid 10...DD1 - 1379 - 145
46METMETLEULEU(chain D and (resid 2 through 9 or (resid 10...DD1 - 1379 - 145
51LYSLYSILEILE(chain E and (resid 2 through 9 or (resid 10...EE2 - 910 - 17
52LYSLYSLYSLYS(chain E and (resid 2 through 9 or (resid 10...EE1018
53LYSLYSLEULEU(chain E and (resid 2 through 9 or (resid 10...EE2 - 13710 - 145
54LYSLYSLEULEU(chain E and (resid 2 through 9 or (resid 10...EE2 - 13710 - 145
55LYSLYSLEULEU(chain E and (resid 2 through 9 or (resid 10...EE2 - 13710 - 145
56LYSLYSLEULEU(chain E and (resid 2 through 9 or (resid 10...EE2 - 13710 - 145
61LYSLYSPROPRO(chain G and (resid 2 through 11 or resid 13...GG2 - 1110 - 19
62ALAALALYSLYS(chain G and (resid 2 through 11 or resid 13...GG13 - 1621 - 24
63LYSLYSLYSLYS(chain G and (resid 2 through 11 or resid 13...GG1725
64LYSLYSLEULEU(chain G and (resid 2 through 11 or resid 13...GG2 - 13710 - 145
65LYSLYSLEULEU(chain G and (resid 2 through 11 or resid 13...GG2 - 13710 - 145
66LYSLYSLEULEU(chain G and (resid 2 through 11 or resid 13...GG2 - 13710 - 145
67LYSLYSLEULEU(chain G and (resid 2 through 11 or resid 13...GG2 - 13710 - 145
71LYSLYSILEILE(chain H and (resid 2 through 9 or (resid 10...HH2 - 910 - 17
72LYSLYSLYSLYS(chain H and (resid 2 through 9 or (resid 10...HH1018
73METMETLEULEU(chain H and (resid 2 through 9 or (resid 10...HH1 - 1379 - 145
74METMETLEULEU(chain H and (resid 2 through 9 or (resid 10...HH1 - 1379 - 145
75METMETLEULEU(chain H and (resid 2 through 9 or (resid 10...HH1 - 1379 - 145
76METMETLEULEU(chain H and (resid 2 through 9 or (resid 10...HH1 - 1379 - 145

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Components

#1: Protein
Nucleoside diphosphate kinase / Nucleoside-diphosphate kinase / NDK / NDP kinase / Nucleoside-2-P kinase


Mass: 16355.909 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Helicobacter pylori (bacteria) / Gene: ndk, HPG27_182 / Production host: Escherichia coli (E. coli) / References: UniProt: B5Z9W9, nucleoside-diphosphate kinase
#2: Chemical ChemComp-IPA / ISOPROPYL ALCOHOL / 2-PROPANOL / Isopropyl alcohol


Mass: 60.095 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C3H8O / Comment: alkaloid*YM
#3: Chemical ChemComp-MPD / (4S)-2-METHYL-2,4-PENTANEDIOL / 2-Methyl-2,4-pentanediol


Mass: 118.174 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C6H14O2 / Comment: precipitant*YM
#4: Chemical ChemComp-HEZ / HEXANE-1,6-DIOL / 1,6-Hexanediol


Mass: 118.174 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C6H14O2
#5: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 327 / 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: 2.43 Å3/Da / Density % sol: 49.41 %
Crystal growTemperature: 289 K / Method: vapor diffusion, sitting drop / pH: 8.5
Details: 24 mg/mL HepyC.00923.a.B1.PW38239 in 6 mM AMPPNP + magnesium chloride against Morpheus screen condition D12 with 12.5% PEG1000, 12.5% PEG 3350, 12.5% MPD, 20 mM alcohols (1,6-hexanediol, 1- ...Details: 24 mg/mL HepyC.00923.a.B1.PW38239 in 6 mM AMPPNP + magnesium chloride against Morpheus screen condition D12 with 12.5% PEG1000, 12.5% PEG 3350, 12.5% MPD, 20 mM alcohols (1,6-hexanediol, 1-butanol, 1,2-propanediol, 2-propanol, 1,4-butanediol, 1,3-propanediol), 0.1 M bicine/Trizma base, pH 8.5, crystal tracking ID 291403d12, unique puck ID rmz3-8

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 21-ID-F / Wavelength: 0.97982 Å
DetectorType: RAYONIX MX-300 / Detector: CCD / Date: Aug 18, 2017
RadiationMonochromator: diamond(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97982 Å / Relative weight: 1
ReflectionResolution: 2.05→45.571 Å / Num. obs: 78186 / % possible obs: 99.8 % / Observed criterion σ(I): -3 / Redundancy: 5.926 % / Biso Wilson estimate: 35.51 Å2 / CC1/2: 0.998 / Rmerge(I) obs: 0.065 / Rrim(I) all: 0.072 / Χ2: 1.036 / Net I/σ(I): 14.61
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsMean I/σ(I) obsNum. unique obsCC1/2Rrim(I) all% possible all
2.05-2.16.1690.5173.2557030.9380.565100
2.1-2.166.1670.4094.155450.9550.44799.9
2.16-2.226.10.3125.2854410.9750.34299.9
2.22-2.296.0950.2666.2252600.9760.29199.9
2.29-2.376.080.237.0151090.9830.25299.9
2.37-2.456.0210.1798.5649770.9890.19799.9
2.45-2.545.9970.169.647720.9890.175100
2.54-2.655.9370.1311.545900.9910.14399.9
2.65-2.765.9170.1113.4744290.9930.12299.8
2.76-2.95.8750.0916.2542460.9940.09999.7
2.9-3.065.7780.07718.8340210.9950.08599.8
3.06-3.245.760.06821.6538050.9950.07499.6
3.24-3.475.6970.0624.5536210.9960.06799.7
3.47-3.745.6530.05526.6833900.9960.06199.9
3.74-4.15.6590.05228.3230850.9960.05799.6
4.1-4.585.6640.04729.9228310.9970.05299.6
4.58-5.295.7690.04330.3325250.9980.047100
5.29-6.485.9140.0430.4121440.9980.044100
6.48-9.175.7680.03630.9817140.9990.039100
9.17-45.5715.1620.03830.159780.9970.04297.5

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Phasing

PhasingMethod: molecular replacement

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Processing

Software
NameVersionClassification
XSCALEdata scaling
MOLREPphasing
PHENIXrefinement
PDB_EXTRACT3.22data extraction
XDSdata reduction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB entry 4HR2

4hr2


Resolution: 2.05→45.571 Å / SU ML: 0.28 / Cross valid method: THROUGHOUT / σ(F): 1.35 / Phase error: 29.12
RfactorNum. reflection% reflection
Rfree0.2408 1994 2.55 %
Rwork0.2064 --
obs0.2073 78092 99.72 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso max: 152.84 Å2 / Biso mean: 62.9576 Å2 / Biso min: 19.77 Å2
Refinement stepCycle: final / Resolution: 2.05→45.571 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms7746 0 40 327 8113
Biso mean--70.85 49.09 -
Num. residues----1055
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0077928
X-RAY DIFFRACTIONf_angle_d0.82310723
X-RAY DIFFRACTIONf_chiral_restr0.0551250
X-RAY DIFFRACTIONf_plane_restr0.0061411
X-RAY DIFFRACTIONf_dihedral_angle_d13.0554801
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDRmsType
11A3484X-RAY DIFFRACTION8.869TORSIONAL
12B3484X-RAY DIFFRACTION8.869TORSIONAL
13C3484X-RAY DIFFRACTION8.869TORSIONAL
14D3484X-RAY DIFFRACTION8.869TORSIONAL
15E3484X-RAY DIFFRACTION8.869TORSIONAL
16G3484X-RAY DIFFRACTION8.869TORSIONAL
17H3484X-RAY DIFFRACTION8.869TORSIONAL
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 14 / % reflection obs: 100 %

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all
2.0499-2.10120.2881350.274953335468
2.1012-2.1580.31161390.259153665505
2.158-2.22150.29921400.245953445484
2.2215-2.29320.25421300.235853985528
2.2932-2.37520.29011050.237354075512
2.3752-2.47030.291480.233853875535
2.4703-2.58270.27571470.240853845531
2.5827-2.71880.28911500.235554105560
2.7188-2.88920.28411740.233654055579
2.8892-3.11220.27331180.222554385556
3.1122-3.42530.25621390.204954515590
3.4253-3.92070.21511820.193654615643
3.9207-4.93870.19971490.161555415690
4.9387-45.5820.20491380.194457735911
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)
14.65673.1743-1.81759.2663-2.11592.63590.00370.14210.3451-0.13310.14050.6311-0.43470.2111-0.1120.56110.0240.02070.24690.00790.3289-4.9011-6.1909-79.1052
24.738-0.67892.16385.65972.63932.56670.13240.38090.07250.001-0.1208-0.15550.11710.2610.08460.1402-0.02430.07960.27940.0010.3212-0.1192-10.1-48.6925
33.10051.80730.61027.81611.07493.02150.10320.18460.1759-0.0302-0.02210.1552-0.0659-0.1408-0.10920.19580.03340.0310.2128-0.02340.2035-3.1174-8.6584-47.5422
46.0445-2.97782.62522.63540.07962.73860.4491.5333-2.26-0.4332-0.15330.42431.27350.6062-0.4460.58540.0351-0.06790.5956-0.2590.7722-9.5354-26.6657-54.1338
53.7641-0.3986-0.47512.5992-0.37056.0955-0.03590.0336-0.76510.4413-0.2446-0.27840.325-0.07980.23990.14580.00660.00830.2112-0.04660.3055-5.4888-15.8021-46.9614
64.2731-4.4444.49767.9007-5.22674.82340.40420.8972-0.3278-1.1944-0.3605-1.02570.3910.8375-0.04380.38240.02270.14350.4021-0.07610.46124.9207-10.9189-58.5806
77.7871-1.8759-1.60423.77095.73388.9464-0.22990.1497-0.6840.28150.5992-1.0730.82610.7286-0.37320.36360.04070.01730.3331-0.05340.57079.9512-19.0945-50.157
84.6852-5.0130.60247.58970.63843.12250.24310.1324-0.3057-0.3287-0.20760.20690.0684-0.104-0.04890.2114-0.07730.03240.25030.01620.3343-6.3819-12.0611-54.0669
99.2747-0.85870.02566.288-1.11146.6928-0.2875-0.7699-0.22740.37940.41030.24880.365-0.3521-0.20770.23350.00560.05140.26840.00210.2924-3.07931.3994-29.8889
102.4899-2.16011.75733.9813-1.98436.38120.0104-0.02420.0263-0.12550.0005-0.20320.06220.2778-0.02630.2081-0.03240.0560.221-0.01710.39352.46491.6756-40.4603
113.7836-2.04173.60612.1385-1.68793.50590.1933-0.30160.2146-0.16150.11270.9344-0.2292-0.6301-0.28310.32190.02540.00090.35550.01710.4625-12.897413.7521-40.5853
125.5207-1.0376-1.97499.25793.04239.32680.1247-0.29120.93140.0810.10540.2021-0.9408-0.11-0.15220.27380.01020.01930.2132-0.0320.4183-6.700220.2011-38.2823
136.9038-5.60945.31294.5695-4.31294.0866-0.2428-0.4988-0.09780.30640.0262-0.0202-0.1204-0.39570.06620.2813-0.03040.02370.2888-0.01670.3899-2.03040.177-32.6698
149.02260.6204-7.27712.9705-3.75769.55790.0166-0.40950.0240.48780.2407-1.00170.14390.2091-0.10720.334-0.0059-0.08020.2519-0.07670.40314.80715.3601-27.6116
157.9130.80791.5148.29925.4749.3368-0.30970.10870.4121-0.00460.2908-1.0681-0.05880.5924-0.02230.2013-0.00990.04530.2968-0.0360.520211.093412.5912-34.4327
165.63894.9762-5.31464.3937-4.6814.9646-0.1136-0.31640.6482-0.03240.2287-0.2498-0.35940.3228-0.22380.3404-0.03170.03330.4011-0.06040.52012.711713.6793-35.6495
177.56745.0212.6785.29420.34172.08210.034-0.33740.09060.306-0.19650.5538-0.0646-0.26570.13150.2540.05130.12790.3201-0.00070.4457-11.66052.5844-30.6519
184.08594.23761.21817.13553.42832.09450.1027-0.27150.7391-0.0493-0.72861.0476-0.483-0.66020.50320.37080.01580.03480.4055-0.04390.6728-30.80113.6199-30.4327
197.7083-1.71425.50425.4864-2.01434.086-0.23110.3296-1.0816-0.0740.41970.78311.0865-1.0725-0.19310.4089-0.12890.11820.5479-0.04160.6079-37.0772-12.006-40.2208
200.3524-1.6122-0.54217.67981.31434.3356-0.04630.10770.4196-0.07550.00070.2483-0.1153-0.35270.02340.2155-0.02240.02940.45070.05250.5116-35.73581.3188-38.4169
212.9088-2.8837-2.43912.87382.05978.2386-0.1607-0.182-0.66920.22730.1513-0.748210.74640.06950.42740.08340.04890.44920.06960.5865-20.8644-13.2494-32.2886
228.23415.4623-3.78074.2589-3.61767.38680.2376-2.1313-1.20732.0083-0.09860.49431.32940.0237-0.08981.19780.04820.28330.81050.19290.6297-25.9839-16.3167-20.9879
233.3234-1.43993.87667.496-3.27514.88640.0973-0.6664-0.92850.38670.5511.28571.271-0.3029-0.58940.6203-0.00380.19710.5130.08750.8177-28.2841-18.2365-32.0915
244.80221.27931.73028.0441.12392.5038-0.145-0.67230.79030.56480.09840.7505-0.2328-0.2445-0.00220.27320.04890.07120.5797-0.02420.5395-35.09362.0542-29.6861
255.6719-0.74020.50427.3538-4.48387.5185-0.30840.2053-0.62130.6470.90371.05810.2218-0.8352-0.45860.36620.03270.06890.8080.20330.5594-45.73-9.5959-25.7438
267.3292-6.07185.18365.035-4.29153.6725-0.1533-0.5001-1.005-0.31020.26480.72460.9335-0.4987-0.21310.4327-0.07630.10210.56450.04050.589-41.6484-11.596-31.4288
273.69240.15820.89746.44292.59632.014-0.2012-0.49910.18420.5204-0.0148-0.01780.1052-0.04790.22030.25310.00270.0510.59320.04580.4393-26.1248-1.602-26.6071
286.38165.9839-4.01066.0351-4.72034.6879-0.39270.60310.4354-0.4433-0.13540.701-0.3903-0.77330.57330.3081-0.0066-0.04430.3931-0.00490.5551-19.5875.088-36.719
299.1074-2.8757-2.87243.48911.60877.7730.32280.79510.5659-0.0573-0.30350.1904-0.3068-0.9124-0.02970.22520.03220.05880.46440.06780.5073-33.32873.2818-51.6332
301.4957-0.07722.91119.20282.98347.1580.29790.53130.0223-0.2211-0.40681.08150.2231-0.93960.08360.3026-0.00710.00090.73020.02160.6928-41.1472-1.2499-48.7744
315.59983.4197-1.01118.5622-0.38313.0103-0.01810.66320.1527-0.6770.09090.2868-0.1022-0.2069-0.09480.24130.1038-0.01250.4880.02120.3952-28.16015.4848-55.8941
325.9814-4.46211.34693.97370.65066.55470.51820.29881.0188-0.6371-0.28710.7082-1.359-1.7554-0.45030.71660.19670.03070.83260.19410.8478-44.037710.0353-60.7277
338.24660.643-3.85177.8768-1.63276.95660.38150.570.3452-0.08230.13021.4514-1.1993-0.9781-0.62440.53450.2138-0.05380.78010.16240.6622-40.221111.5591-55.1629
346.843-5.28254.48828.7204-3.24795.95650.08180.1946-0.5277-0.69140.0690.41480.1529-0.2795-0.11850.25610.02140.04620.4609-0.00650.4043-24.7754-3.1378-58.2329
354.12420.3384-2.27065.1651-2.56623.37270.2709-0.0450.5805-1.68530.3281-0.4971-0.38420.3317-0.54021.1922-0.19160.2580.4428-0.14950.65552.304913.1902-86.7884
368.8665-4.245-5.99415.98115.26927.8523-0.1083-2.751.65871.50951.5339-0.5588-1.03261.2716-1.17141.04740.13190.15610.9606-0.26660.6168-7.881417.8-71.0408
370.46061.09570.19362.67790.64421.404-0.0522-0.08361.0326-0.71270.5314-0.6641-1.15460.475-0.36211.0616-0.20490.20560.5252-0.2090.90032.650217.913-81.3878
380.5196-0.63560.52793.6126-0.64931.7492-0.07450.00220.806-0.0922-0.0674-0.2915-0.6509-0.02990.08971.5596-0.22450.33870.3818-0.13781.20723.456926.4647-83.5423
392.89711.43820.74434.0357-0.55912.5455-0.2389-0.91460.1563-0.92090.5227-0.631-0.40240.2175-0.13590.6447-0.07340.11980.4793-0.04050.49082.15875.5214-79.5429
401.17310.26910.28280.596-1.22343.13620.18130.21580.3504-1.21070.2551-0.3927-0.0615-0.031-0.03882.0746-0.09910.57080.56510.07710.84576.168811.9723-100.4212
413.44251.7271.71921.15960.13934.17620.11070.9145-0.1768-0.25730.1879-0.13560.03550.159-0.07912.40470.13510.06980.8221-0.03930.52024.2688-5.9717-110.4793
426.03542.44.1944.8651-3.61451.99980.12990.191-1.03890.64160.2469-0.44652.20770.8986-0.28022.22890.2350.16860.61970.00930.784211.4043-5.4031-108.3661
430.6253-0.87920.94381.2826-1.3381.41510.14130.5150.2365-1.1589-0.01770.0641-0.28360.0099-0.01822.686-0.20320.10160.45030.27630.4388-0.37598.1531-106.4883
440.8014-0.56720.28471.4633-1.1991.022-0.0707-0.047-0.2034-0.69020.21140.77260.128-0.2256-0.33511.43790.2665-0.7050.49270.03951.0119-23.8738-6.1018-94.4382
451.7575-1.117-0.34182.6377-0.13912.2627-0.02860.12-0.5845-1.3204-0.22631.0132-0.1148-0.18350.17921.31860.1912-0.65480.4431-0.01231.0256-20.9885-12.4015-95.2725
460.59190.5993-0.96430.928-0.61632.01990.25120.33750.4684-0.05660.32160.8024-0.5619-0.6096-0.47521.65490.3353-0.80970.57850.24131.3218-26.33979.8266-94.9984
470.9661-0.02220.43070.464-0.99472.26940.28980.1453-0.3136-0.31910.210.3020.1804-0.3995-0.12811.4590.157-0.75270.5079-0.00351.0073-20.3501-4.0505-94.9867
482.6012-0.3463.03120.4104-0.9064.22250.0352-0.3297-0.2122-0.04190.15890.05950.1357-0.1866-0.10431.38750.2461-0.99450.7920.00291.1141-27.7498-11.0811-105.5888
496.95340.21040.40310.1227-1.01659.1205-0.1724-0.15020.245-0.09130.60660.4489-0.5283-1.6987-0.36280.98880.1876-0.8031.04290.1231.8176-35.0037-8.6733-94.7385
501.9866-0.69941.38761.0592-1.60762.64480.0054-0.3036-0.1538-0.24290.22090.5377-0.215-0.6425-0.68611.70780.2826-0.80460.76990.17410.8771-25.5449-0.3765-100.8131
511.52880.5706-0.4920.9798-0.97150.9655-0.1558-0.2508-0.0825-0.1181-0.1954-0.12510.25440.58660.25891.9347-0.1314-0.35830.64490.15820.5228-7.984-3.1605-101.838
524.28280.45080.68116.3542-0.08736.11310.09870.07960.1811-0.2891-0.01360.5042-0.5044-0.4985-0.080.31640.0103-0.09570.25990.07330.3884-11.5317-11.5366-77.9387
532.8248-0.15041.12920.5171.23224.0150.32240.4873-0.3214-1.0392-0.17930.59830.3648-0.2255-0.13261.0856-0.0257-0.30110.4474-0.01110.5821-11.6808-21.4735-94.0637
540.47460.90680.64344.0277-1.38463.89210.06970.05680.1572-0.77210.08831.5404-0.1505-0.3139-0.20770.57120.0914-0.2550.38290.04490.6868-17.9132-13.5073-85.1034
554.90682.07932.07036.41934.38527.02340.12140.1286-0.1976-1.1550.1211-0.30560.86641.1611-0.33980.62260.10530.02520.455-0.00790.28744.5391-17.6522-86.5195
563.4464-4.82874.88098.0578-5.21549.03570.37790.5934-0.4288-2.141-0.0320.27960.68390.8422-0.27950.9234-0.00560.03050.3735-0.00960.40161.1048-21.2741-92.3853
575.9024-3.39781.56716.03162.74373.683-0.0862-0.2921-0.3217-0.41210.29921.3793-0.5129-0.2013-0.18180.39560.0275-0.08930.2880.11590.5809-13.6781-15.6567-77.6445
585.01511.25340.60335.9032-5.8897.2274-0.23260.0562-0.2217-0.85990.21090.87850.118-0.3408-0.10830.4472-0.0201-0.16860.31380.03670.7674-13.2594-29.4342-82.2263
595.5397-2.2555-1.0766.2323-0.56981.96320.06070.4386-0.4993-0.7132-0.13560.3013-0.00010.08890.14850.4742-0.0155-0.07220.28090.04370.372-6.6549-23.8323-83.6216
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'H' and (resid 121 through 137 )H121 - 137
2X-RAY DIFFRACTION2chain 'A' and (resid 0 through 18 )A0 - 18
3X-RAY DIFFRACTION3chain 'A' and (resid 19 through 49 )A19 - 49
4X-RAY DIFFRACTION4chain 'A' and (resid 50 through 58 )A50 - 58
5X-RAY DIFFRACTION5chain 'A' and (resid 59 through 79 )A59 - 79
6X-RAY DIFFRACTION6chain 'A' and (resid 80 through 89 )A80 - 89
7X-RAY DIFFRACTION7chain 'A' and (resid 90 through 106 )A90 - 106
8X-RAY DIFFRACTION8chain 'A' and (resid 107 through 137 )A107 - 137
9X-RAY DIFFRACTION9chain 'B' and (resid 1 through 9 )B1 - 9
10X-RAY DIFFRACTION10chain 'B' and (resid 10 through 39 )B10 - 39
11X-RAY DIFFRACTION11chain 'B' and (resid 40 through 49 )B40 - 49
12X-RAY DIFFRACTION12chain 'B' and (resid 50 through 70 )B50 - 70
13X-RAY DIFFRACTION13chain 'B' and (resid 71 through 80 )B71 - 80
14X-RAY DIFFRACTION14chain 'B' and (resid 81 through 89 )B81 - 89
15X-RAY DIFFRACTION15chain 'B' and (resid 90 through 106 )B90 - 106
16X-RAY DIFFRACTION16chain 'B' and (resid 107 through 120 )B107 - 120
17X-RAY DIFFRACTION17chain 'B' and (resid 121 through 137 )B121 - 137
18X-RAY DIFFRACTION18chain 'C' and (resid 1 through 9 )C1 - 9
19X-RAY DIFFRACTION19chain 'C' and (resid 10 through 18 )C10 - 18
20X-RAY DIFFRACTION20chain 'C' and (resid 19 through 39 )C19 - 39
21X-RAY DIFFRACTION21chain 'C' and (resid 40 through 49 )C40 - 49
22X-RAY DIFFRACTION22chain 'C' and (resid 50 through 58 )C50 - 58
23X-RAY DIFFRACTION23chain 'C' and (resid 59 through 70 )C59 - 70
24X-RAY DIFFRACTION24chain 'C' and (resid 71 through 89 )C71 - 89
25X-RAY DIFFRACTION25chain 'C' and (resid 90 through 101 )C90 - 101
26X-RAY DIFFRACTION26chain 'C' and (resid 102 through 114 )C102 - 114
27X-RAY DIFFRACTION27chain 'C' and (resid 115 through 131 )C115 - 131
28X-RAY DIFFRACTION28chain 'C' and (resid 132 through 137 )C132 - 137
29X-RAY DIFFRACTION29chain 'D' and (resid 1 through 18 )D1 - 18
30X-RAY DIFFRACTION30chain 'D' and (resid 19 through 29 )D19 - 29
31X-RAY DIFFRACTION31chain 'D' and (resid 30 through 89 )D30 - 89
32X-RAY DIFFRACTION32chain 'D' and (resid 90 through 101 )D90 - 101
33X-RAY DIFFRACTION33chain 'D' and (resid 102 through 114 )D102 - 114
34X-RAY DIFFRACTION34chain 'D' and (resid 115 through 137 )D115 - 137
35X-RAY DIFFRACTION35chain 'E' and (resid 2 through 49 )E2 - 49
36X-RAY DIFFRACTION36chain 'E' and (resid 50 through 58 )E50 - 58
37X-RAY DIFFRACTION37chain 'E' and (resid 59 through 101 )E59 - 101
38X-RAY DIFFRACTION38chain 'E' and (resid 102 through 114 )E102 - 114
39X-RAY DIFFRACTION39chain 'E' and (resid 115 through 137 )E115 - 137
40X-RAY DIFFRACTION40chain 'F' and (resid 4 through 40 )F4 - 40
41X-RAY DIFFRACTION41chain 'F' and (resid 41 through 58 )F41 - 58
42X-RAY DIFFRACTION42chain 'F' and (resid 59 through 67 )F59 - 67
43X-RAY DIFFRACTION43chain 'F' and (resid 68 through 137 )F68 - 137
44X-RAY DIFFRACTION44chain 'G' and (resid 2 through 18 )G2 - 18
45X-RAY DIFFRACTION45chain 'G' and (resid 19 through 39 )G19 - 39
46X-RAY DIFFRACTION46chain 'G' and (resid 40 through 66 )G40 - 66
47X-RAY DIFFRACTION47chain 'G' and (resid 67 through 78 )G67 - 78
48X-RAY DIFFRACTION48chain 'G' and (resid 79 through 88 )G79 - 88
49X-RAY DIFFRACTION49chain 'G' and (resid 89 through 106 )G89 - 106
50X-RAY DIFFRACTION50chain 'G' and (resid 107 through 131 )G107 - 131
51X-RAY DIFFRACTION51chain 'G' and (resid 132 through 137 )G132 - 137
52X-RAY DIFFRACTION52chain 'H' and (resid 1 through 9 )H1 - 9
53X-RAY DIFFRACTION53chain 'H' and (resid 10 through 18 )H10 - 18
54X-RAY DIFFRACTION54chain 'H' and (resid 19 through 39 )H19 - 39
55X-RAY DIFFRACTION55chain 'H' and (resid 40 through 58 )H40 - 58
56X-RAY DIFFRACTION56chain 'H' and (resid 59 through 70 )H59 - 70
57X-RAY DIFFRACTION57chain 'H' and (resid 71 through 89 )H71 - 89
58X-RAY DIFFRACTION58chain 'H' and (resid 90 through 106 )H90 - 106
59X-RAY DIFFRACTION59chain 'H' and (resid 107 through 120 )H107 - 120

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