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- PDB-3e84: Structure-function Analysis of 2-Keto-3-deoxy-D-glycero-D-galacto... -

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Basic information

Entry
Database: PDB / ID: 3.0E+84
TitleStructure-function Analysis of 2-Keto-3-deoxy-D-glycero-D-galacto-nononate-9-phosphate (KDN) Phosphatase Defines a New Clad Within the Type C0 HAD Subfamily
ComponentsAcylneuraminate cytidylyltransferase
KeywordsTRANSFERASE / 2-keto-3-deoxynononic acid 9-phosphate phosphohydrolase / Nucleotidyltransferase
Function / homology
Function and homology information


3-deoxy-D-glycero-D-galacto-nonulopyranosonate 9-phosphatase / hydrolase activity, acting on ester bonds / metal ion binding
Similarity search - Function
KdsC family / : / HAD-superfamily hydrolase,subfamily IIIA / HAD superfamily/HAD-like / haloacid dehalogenase-like hydrolase / HAD superfamily / HAD-like superfamily / Rossmann fold / 3-Layer(aba) Sandwich / Alpha Beta
Similarity search - Domain/homology
DI(HYDROXYETHYL)ETHER / TUNGSTATE(VI)ION / 2-keto-3-deoxy-D-glycero-D-galacto-9-phosphonononic acid phosphatase
Similarity search - Component
Biological speciesBacteroides thetaiotaomicron (bacteria)
MethodX-RAY DIFFRACTION / Resolution: 1.85 Å
AuthorsLu, Z. / Wang, L. / Dunaway-Mariano, D. / Allen, K.N.
CitationJournal: J.Biol.Chem. / Year: 2009
Title: Structure-Function Analysis of 2-Keto-3-deoxy-D-glycero-D-galactonononate-9-phosphate Phosphatase Defines Specificity Elements in Type C0 Haloalkanoate Dehalogenase Family Members.
Authors: Lu, Z. / Wang, L. / Dunaway-Mariano, D. / Allen, K.N.
History
DepositionAug 19, 2008Deposition site: RCSB / Processing site: RCSB
Revision 1.0Nov 4, 2008Provider: repository / Type: Initial release
Revision 1.1Jul 13, 2011Group: Version format compliance
Revision 1.2Aug 31, 2011Group: Refinement description
Revision 1.3Nov 16, 2011Group: Atomic model
Revision 1.4Oct 25, 2017Group: Refinement description / Category: software
Revision 1.5Aug 30, 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.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_comp_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_label_atom_id / _pdbx_struct_conn_angle.ptnr2_label_comp_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_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_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: Acylneuraminate cytidylyltransferase
B: Acylneuraminate cytidylyltransferase
C: Acylneuraminate cytidylyltransferase
D: Acylneuraminate cytidylyltransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)75,02317
Polymers73,4484
Non-polymers1,57513
Water9,224512
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area9260 Å2
ΔGint-26.5 kcal/mol
Surface area25590 Å2
MethodPISA
2
A: Acylneuraminate cytidylyltransferase
B: Acylneuraminate cytidylyltransferase
C: Acylneuraminate cytidylyltransferase
D: Acylneuraminate cytidylyltransferase
hetero molecules

A: Acylneuraminate cytidylyltransferase
B: Acylneuraminate cytidylyltransferase
C: Acylneuraminate cytidylyltransferase
D: Acylneuraminate cytidylyltransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)150,04734
Polymers146,8978
Non-polymers3,15026
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_555-x,-y,z1
Buried area23250 Å2
ΔGint-71.1 kcal/mol
Surface area46450 Å2
MethodPISA
Unit cell
Length a, b, c (Å)82.086, 107.336, 75.310
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number18
Space group name H-MP21212
Components on special symmetry positions
IDModelComponents
11B-1268-

HOH

21B-1273-

HOH

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Components

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Protein , 1 types, 4 molecules ABCD

#1: Protein
Acylneuraminate cytidylyltransferase


Mass: 18362.064 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Bacteroides thetaiotaomicron (bacteria)
Strain: VPI-5482 / Gene: BT1713 / Plasmid: pET-3A-626 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)pLysS / References: UniProt: Q8A712

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Non-polymers , 5 types, 525 molecules

#2: Chemical
ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Mg
#3: Chemical
ChemComp-WO4 / TUNGSTATE(VI)ION


Mass: 247.838 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: WO4
#4: Chemical
ChemComp-PEG / DI(HYDROXYETHYL)ETHER


Mass: 106.120 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C4H10O3
#5: Chemical ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C2H6O2
#6: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 512 / 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: 2.26 Å3/Da / Density % sol: 45.54 %
Crystal growTemperature: 298 K / Method: vapor diffusion, hanging drop / pH: 8.5
Details: 30% w/v polyethelene glycol (PEG) 4,000, 0.1 M Tris HCl pH 8.5, 0.2 M sodium acetate, 10 mM magnesium chloride and 50 mM sodium tungstate., VAPOR DIFFUSION, HANGING DROP, temperature 298.0K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: ROTATING ANODE / Type: RIGAKU RU300 / Wavelength: 1.5418 Å
DetectorType: RIGAKU RAXIS IV++ / Detector: IMAGE PLATE / Date: May 19, 2005 / Details: mirrors
RadiationMonochromator: GRAPHITE / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.5418 Å / Relative weight: 1
ReflectionResolution: 1.85→50 Å / Num. obs: 57453 / % possible obs: 99.6 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2 / Redundancy: 5.2 % / Biso Wilson estimate: 19.5 Å2 / Rmerge(I) obs: 0.064 / Χ2: 1 / Net I/σ(I): 15.7
Reflection shellResolution: 1.85→1.92 Å / Redundancy: 5 % / Rmerge(I) obs: 0.506 / Mean I/σ(I) obs: 2.2 / Num. unique all: 5662 / Χ2: 1 / % possible all: 99.8

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Processing

Software
NameVersionClassificationNB
DENZOdata reduction
SCALEPACKdata scaling
PHENIXrefinement
PDB_EXTRACT3.006data extraction
CrystalCleardata collection
MOLREPphasing
RefinementStarting model: PDB ENTRY 1K1E

1k1e


Resolution: 1.85→21.926 Å / Occupancy max: 1 / Occupancy min: 0.38 / FOM work R set: 0.878 / SU ML: 0.28 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 1.92 / σ(I): 0 / Stereochemistry target values: ML
RfactorNum. reflection% reflectionSelection details
Rfree0.218 5502 5.09 %RANDOM
Rwork0.176 ---
obs0.178 57417 98.23 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 41.495 Å2 / ksol: 0.354 e/Å3
Displacement parametersBiso max: 96.62 Å2 / Biso mean: 27.393 Å2 / Biso min: 10.5 Å2
Baniso -1Baniso -2Baniso -3
1-2.254 Å2-0 Å2-0 Å2
2---0.654 Å2-0 Å2
3----2.447 Å2
Refine analyze
FreeObs
Luzzati coordinate error0.23 Å0.19 Å
Luzzati d res low-5 Å
Luzzati sigma a0.23 Å0.22 Å
Refinement stepCycle: LAST / Resolution: 1.85→21.926 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms5180 0 56 512 5748
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0115454
X-RAY DIFFRACTIONf_angle_d1.2457359
X-RAY DIFFRACTIONf_chiral_restr0.087814
X-RAY DIFFRACTIONf_plane_restr0.004950
X-RAY DIFFRACTIONf_dihedral_angle_d17.8712021
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 30

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection allNum. reflection obs% reflection obs (%)
1.85-1.8690.3121920.28432913483329195
1.869-1.8910.2981860.26234543640345499
1.891-1.9140.2671910.25234013592340199
1.914-1.9380.2742310.23733943625339499
1.938-1.9640.2531890.21734943683339499
1.964-1.990.2331780.21734323610343299
1.99-2.0190.2391870.20334433630344399
2.019-2.0490.291580.20634593617345999
2.049-2.0810.2282000.19134553655345599
2.081-2.1150.2261840.17134493633344999
2.115-2.1510.1991810.16535003681350099
2.151-2.1910.2092010.16533483549334899
2.191-2.2330.2111770.15835303707353099
2.233-2.2780.2231750.16334453620344599
2.278-2.3280.1991460.15434223568342299
2.328-2.3820.1942100.15834553665345599
2.382-2.4410.2371870.16734013588340199
2.441-2.5070.2241970.16434063603340698
2.507-2.5810.1681730.16134523625345298
2.581-2.6640.2222040.15333913595339198
2.664-2.7590.2082000.16233643564336498
2.759-2.8690.2571700.17634033573340398
2.869-30.2051820.16634023584340297
3-3.1570.1921880.15434113599341198
3.157-3.3550.2021830.16133703553337097
3.355-3.6120.1921720.15534253597342598
3.612-3.9740.1911510.13834403591344098
3.974-4.5450.1561860.13433863572338698
4.545-5.7090.1741460.14334443590344498
5.709-21.9270.1911770.17733653542336596
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)
10.08540.110.09390.29450.13320.3676-0.13670.0570.0772-0.1425-0.19420.145-0.3980.1208-0.00510.13220.0533-0.00440.2695-0.05290.2955-17.085529.727724.4394
20.1887-0.1012-0.09550.0355-0.0443-0.0711-0.0057-0.04840.0727-0.0330.022-0.0286-0.0485-0.0424-00.16920.0091-0.00390.17-0.0070.18175.476125.996822.343
30.0095-0.01640.0089-0.0081-0.02710.00320.15810.29360.0813-0.14460.0134-0.2405-0.27830.11140.00030.2652-0.02770.08370.20350.01830.30639.317932.859218.8849
40.071-0.0047-0.05040.0466-0.0364-0.00340.0919-0.16210.0347-0.06590.0049-0.03040.0756-0.1779-00.1878-0.00260.01570.21340.00010.21393.178133.825426.009
5-0.0385-0.0972-0.04180.00410.0231-0.0069-0.113-0.2288-0.04580.08980.31190.2145-0.12660.1327-0.00010.18340.02480.02380.2363-0.04760.2244-4.674634.835836.2958
60.0277-0.05060.04350.028-0.01680.06620.0696-0.2035-0.0381-0.0027-0.1262-0.0067-0.13960.01610.00020.21220.020.05770.23380.01070.2776-12.11436.850231.4451
70.03580.2284-0.01020.1357-0.04620.06880.0301-0.0828-0.13190.108-0.01230.19870.0513-0.0200.14140.01510.01810.1580.00790.1439-6.342523.185832.5998
80.0223-0.0128-0.01810.01040.02230.05110.0765-0.0457-0.11280.04350.12420.1310.2065-0.062200.21790.0032-0.02840.16770.01390.2481-6.451613.694932.8008
9-0.0064-0.0277-0.00770.0111-0.0223-0.02330.09860.2826-0.2598-0.20330.047-0.00790.2214-0.2141-0.00010.2319-0.0192-0.00640.2308-0.02830.3064-5.908612.810921.7917
100.01870.02180.0359-0.0428-0.0136-0.02790.03590.0044-0.06440.06510.0857-0.1120.04220.049-0.00010.1850.0139-0.02990.1652-0.0030.1632-7.409421.169719.0104
11-0.00950.00810.0228-0.00750.00040.0059-0.0196-0.00020.0016-0.15610.0276-0.13640.0227-0.1859-0.00020.2507-0.008-0.04690.22920.00190.1873-16.001223.86358.8432
120.0040.02170.00090.0232-0.0158-0.00470.00510.230.1517-0.1095-0.1099-0.3284-0.04350.2523-0.00020.32670.0646-0.01350.31580.05890.2348-11.994726.96562.0323
130.0094-0.03450.01280.0191-0.0065-0.0169-0.0027-0.28240.17660.38290.2539-0.0513-0.1541-0.3428-0.00020.3924-0.07830.04820.35820.06390.22310.20080.772151.0387
140.08090.07040.04240.0074-0.27880.10060.0128-0.01150.03720.02360.0470.00440.04350.0341-00.1396-0.01090.00590.1726-0.02760.181218.612611.914433.4654
150.0145-0.00920.01150.0210.0150.0175-0.1837-0.11110.17520.0354-0.0576-0.0478-0.3703-0.06830.00040.2217-0.0167-0.02990.22010.00360.268218.85319.822136.7614
160.04480.08660.1245-0.01030.00590.00820.094-0.15070.00750.0684-0.0506-0.139-0.04470.06960.00010.1404-0.0067-0.02280.1325-0.00070.20426.52526.06541.6398
17-0.0091-0.01180.01420.01440.0089-0.00110.1793-0.08020.07980.1635-0.022-0.13080.07870.2348-0.00020.245-0.0165-0.05550.3098-0.05360.2526.86372.103350.5003
180.02-0.0034-0.010.00250.02880.0112-0.0394-0.07450.08430.22440.2173-0.1316-0.0709-0.00690.00010.3609-0.0419-0.03380.2814-0.03480.17922.12252.63653.337
190.05020.17630.08260.24860.1213-0.00730.0565-0.05030.03220.16120.1227-0.06250.11640.01450.00020.15090.02-0.01970.1864-0.00630.195519.5842-2.128539.3892
200.46760.1137-0.07590.1149-0.18780.04120.37880.04140.00780.3447-0.2550.1890.22910.01440.0060.21340.0321-0.02710.19570.02330.193117.1305-5.696444.0982
210.021-0.01240.01940.0011-0.07610.0445-0.02130.2633-0.0178-0.09460.02790.1761-0.04910.1018-0.00010.1545-0.0102-0.00170.1784-0.03680.195513.3178-6.481132.3675
22-0.00540.00730.00020.01630.01580.020.07560.3877-0.0974-0.16730.15930.33290.1022-0.30220.00040.1965-0.0371-0.04260.2528-0.04060.265.95030.394530.9953
230.1192-0.08130.05920.1029-0.03190.06130.07450.06250.03930.03560.05140.0709-0.0990.006700.13260.00960.00180.18830.00230.1874.82017.174639.1397
240.0060.00240.00330.0096-0.01930.00180.0825-0.13110.3035-0.0938-0.07720.0148-0.13320.046-00.28730.01760.02130.3197-0.05270.2583-3.850318.514545.4637
250.0130.0029-0.0076-0.00210.0114-0.00760.07680.0779-0.1442-0.3630.1175-0.15210.1280.15240.00020.4831-0.0965-0.05030.30140.03680.2461.178310.0503-15.0557
26-0.0614-0.16160.1684-0.0060.04590.02460.0152-0.0385-0.0213-0.1694-0.02-0.1173-0.1702-0.1096-00.2253-0.01990.02650.2223-0.01570.204910.860820.90458.3246
270.1215-0.18910.04490.2504-0.22670.1080.03310.01010.0104-0.11110.1328-0.2566-0.10460.126400.2748-0.02210.06220.2092-0.01490.203313.833615.9714-0.4833
280.02180.0329-0.00150.115-0.03980.0934-0.0832-0.02050.102-0.0155-0.1989-0.2981-0.13710.21260.00020.3359-0.030.05460.27360.01780.299317.846820.5937-3.3352
290.00110.0381-0.0156-0.0134-0.01990.0211-0.1276-0.32420.3375-0.54620.00830.0126-0.558-0.0938-0.00030.43480.0036-0.00570.23570.01350.29313.441928.4476-4.2182
300.0128-0.05750.00110.0218-0.01060.0262-0.12330.19270.1013-0.09130.08830.1994-0.5047-0.1909-00.6042-0.08060.02080.30630.07790.23324.341424.3295-16.1684
310.25430.1490.05080.0637-0.0595-0.01020.16010.0880.0924-0.11670.03340.0938-0.0461-0.40040.00030.31530.04290.03020.20060.0350.1844-1.183619.6607-3.886
320.06330.05210.06580.20990.0106-0.0156-0.22770.276-0.2914-0.03790.1587-0.0317-0.4467-0.0510.00170.34540.0439-0.01410.21660.02470.1603-4.867717.3371-8.1023
330.0167-0.00430.03810.02440.01570.03680.0839-0.13240.01150.19620.03280.0377-0.0095-0.15100.21830.02280.03890.23210.01450.1838-4.858914.85616.0751
340.02420.00110.02120.0273-0.01-0.0112-0.120.0635-0.2849-0.055-0.18110.27-0.1358-0.3343-0.00010.30340.00360.03550.21050.01250.2438-6.709810.93450.3166
35-0.0724-0.2169-0.10850.06840.04020.0277-0.0096-0.10780.06490.09980.0847-0.08780.07510.003-00.29040.00810.02880.17770.00390.19016.01324.5836-1.5879
360.0047-0.00410.00620.00360.0118-0.0074-0.0250.2076-0.23620.0538-0.1085-0.23950.13680.19430.00010.27180.0216-0.00190.32090.03580.318818.1161-4.9198-9.5704
370.00290.02160.01620.01330.0091-0.01460.0083-0.0678-0.3179-0.0324-0.14120.28920.18180.32650.00020.710.17630.06020.3025-0.04510.5629.0007-18.359511.978
38-0.1871-0.2343-0.1063-0.02730.07850.16860.10660.10540.0476-0.0866-0.1314-0.10050.00580.3148-00.20480.0130.02850.2483-0.00810.239222.998.804310.3567
39-0.1413-0.13490.01230.03920.07790.38620.0940.02190.13850.1238-0.0997-0.10490.02250.316900.17810.05510.00850.2862-0.00830.228628.49351.157115.9577
40-0.00130.013-0.00430.00450.0012-0.0075-0.18470.21060.21610.2093-0.1738-0.0681-0.19270.5349-0.00010.1815-0.0429-0.00150.39920.01590.340133.08028.432117.2557
41-0.02740.0194-0.01290.0088-0.0136-0.0037-0.13680.1314-0.08560.2555-0.11720.03330.14420.5898-0.00010.13780.05780.01340.544-0.03760.264635.21660.216914.6154
420.0096-0.0046-0.03150.01520.0004-0.00970.0128-0.10870.2114-0.4712-0.0392-0.10690.02860.3834-0.00030.29360.09080.06320.4137-0.0260.225131.5182-0.5578-0.2839
430.0056-0.0503-0.01830.0093-0.01240.0270.00030.1312-0.0751-0.05010.0826-0.37780.12970.25080.00020.65430.52040.15630.89570.01280.38238.0286-10.5252.9885
440.06350.09570.03710.028-0.00520.06760.05250.12170.1089-0.37040.0317-0.02190.42570.18030.00010.36450.11190.03890.2599-0.04150.209524.4498-7.58172.2893
450.02080.0104-0.0622-0.0390.01720.10810.08860.06940.2694-0.24530.08430.09170.4664-0.106200.2922-0.0063-0.03540.2112-0.00330.239414.7398-7.95055.3437
46-0.0085-0.01160.00050.00660.00670.02390.1603-0.13750.05910.149-0.05280.1082-0.0026-0.274700.24390.03770.02470.27540.00120.287813.0885-1.902415.7323
470.0759-0.00960.0058-0.00350.02270.04940.04320.01130.0251-0.0679-0.05540.11350.3836-0.027900.26850.041-0.00910.2038-0.01560.209222.0434-11.555820.4345
480.02890.01730.00580.00020.0177-0.00910.0035-0.26780.0321-0.003-0.2025-0.0371-0.00390.11260.00050.29030.056-0.09030.50190.00730.316126.1581-13.068934.0376
490.03830.15590.1820.11450.14470.0124-0.01280.01-0.0158-0.1160.0252-0.0887-0.0660.0830.00010.4116-0.01110.03760.413-0.010.397414.700713.993418.0165
50-0.1312-0.14410.0916-0.06170.1794-0.04280.12980.00040.25830.05760.0954-0.31330.11320.1772-0.00010.4128-0.1116-0.01030.65020.0790.3336.400226.759722.1105
512-5.270322221.0922-2.4227-2.19032.26291.5598-2.68111.8344-2.4662-2.66880.773-0.1277-0.07010.2590.02230.7252-0.93647.173633.5935
520.0403-0.0134-0.0130.2596-0.01680.16710.00130.00210.0245-0.01530.0026-0.0285-0.03150.002-0.00010.171-0.00890.00110.174-0.0070.17889.473913.307921.4085
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1( CHAIN A AND RESID 1:5 )A1 - 5
2X-RAY DIFFRACTION2( CHAIN A AND RESID 6:61 )A6 - 61
3X-RAY DIFFRACTION3( CHAIN A AND RESID 62:66 )A62 - 66
4X-RAY DIFFRACTION4( CHAIN A AND RESID 67:78 )A67 - 78
5X-RAY DIFFRACTION5( CHAIN A AND RESID 79:89 )A79 - 89
6X-RAY DIFFRACTION6( CHAIN A AND RESID 90:96 )A90 - 96
7X-RAY DIFFRACTION7( CHAIN A AND RESID 97:121 )A97 - 121
8X-RAY DIFFRACTION8( CHAIN A AND RESID 122:133 )A122 - 133
9X-RAY DIFFRACTION9( CHAIN A AND RESID 134:138 )A134 - 138
10X-RAY DIFFRACTION10( CHAIN A AND RESID 139:153 )A139 - 153
11X-RAY DIFFRACTION11( CHAIN A AND RESID 154:158 )A154 - 158
12X-RAY DIFFRACTION12( CHAIN A AND RESID 159:164 )A159 - 164
13X-RAY DIFFRACTION13( CHAIN B AND RESID 1:5 )B1 - 5
14X-RAY DIFFRACTION14( CHAIN B AND RESID 6:62 )B6 - 62
15X-RAY DIFFRACTION15( CHAIN B AND RESID 63:69 )B63 - 69
16X-RAY DIFFRACTION16( CHAIN B AND RESID 70:84 )B70 - 84
17X-RAY DIFFRACTION17( CHAIN B AND RESID 85:89 )B85 - 89
18X-RAY DIFFRACTION18( CHAIN B AND RESID 90:95 )B90 - 95
19X-RAY DIFFRACTION19( CHAIN B AND RESID 96:111 )B96 - 111
20X-RAY DIFFRACTION20( CHAIN B AND RESID 112:117 )B112 - 117
21X-RAY DIFFRACTION21( CHAIN B AND RESID 118:133 )B118 - 133
22X-RAY DIFFRACTION22( CHAIN B AND RESID 134:138 )B134 - 138
23X-RAY DIFFRACTION23( CHAIN B AND RESID 139:158 )B139 - 158
24X-RAY DIFFRACTION24( CHAIN B AND RESID 159:164 )B159 - 164
25X-RAY DIFFRACTION25( CHAIN C AND RESID 1:5 )C1 - 5
26X-RAY DIFFRACTION26( CHAIN C AND RESID 6:27 )C6 - 27
27X-RAY DIFFRACTION27( CHAIN C AND RESID 28:61 )C28 - 61
28X-RAY DIFFRACTION28( CHAIN C AND RESID 62:74 )C62 - 74
29X-RAY DIFFRACTION29( CHAIN C AND RESID 75:84 )C75 - 84
30X-RAY DIFFRACTION30( CHAIN C AND RESID 85:94 )C85 - 94
31X-RAY DIFFRACTION31( CHAIN C AND RESID 95:111 )C95 - 111
32X-RAY DIFFRACTION32( CHAIN C AND RESID 112:117 )C112 - 117
33X-RAY DIFFRACTION33( CHAIN C AND RESID 118:127 )C118 - 127
34X-RAY DIFFRACTION34( CHAIN C AND RESID 128:134 )C128 - 134
35X-RAY DIFFRACTION35( CHAIN C AND RESID 135:158 )C135 - 158
36X-RAY DIFFRACTION36( CHAIN C AND RESID 159:164 )C159 - 164
37X-RAY DIFFRACTION37( CHAIN D AND RESID 1:5 )D1 - 5
38X-RAY DIFFRACTION38( CHAIN D AND RESID 6:28 )D6 - 28
39X-RAY DIFFRACTION39( CHAIN D AND RESID 29:61 )D29 - 61
40X-RAY DIFFRACTION40( CHAIN D AND RESID 62:66 )D62 - 66
41X-RAY DIFFRACTION41( CHAIN D AND RESID 67:74 )D67 - 74
42X-RAY DIFFRACTION42( CHAIN D AND RESID 75:84 )D75 - 84
43X-RAY DIFFRACTION43( CHAIN D AND RESID 85:95 )D85 - 95
44X-RAY DIFFRACTION44( CHAIN D AND RESID 96:114 )D96 - 114
45X-RAY DIFFRACTION45( CHAIN D AND RESID 115:135 )D115 - 135
46X-RAY DIFFRACTION46( CHAIN D AND RESID 136:141 )D136 - 141
47X-RAY DIFFRACTION47( CHAIN D AND RESID 142:158 )D142 - 158
48X-RAY DIFFRACTION48( CHAIN D AND RESID 159:164 )D159 - 164
49X-RAY DIFFRACTION49( CHAIN A AND RESID 801:801 ) OR ( CHAIN C AND RESID 803:803 ) OR ( CHAIN B AND RESID 802:802 ) OR ( CHAIN D AND RESID 804:804 )A801
50X-RAY DIFFRACTION49( CHAIN A AND RESID 801:801 ) OR ( CHAIN C AND RESID 803:803 ) OR ( CHAIN B AND RESID 802:802 ) OR ( CHAIN D AND RESID 804:804 )C803
51X-RAY DIFFRACTION49( CHAIN A AND RESID 801:801 ) OR ( CHAIN C AND RESID 803:803 ) OR ( CHAIN B AND RESID 802:802 ) OR ( CHAIN D AND RESID 804:804 )B802
52X-RAY DIFFRACTION49( CHAIN A AND RESID 801:801 ) OR ( CHAIN C AND RESID 803:803 ) OR ( CHAIN B AND RESID 802:802 ) OR ( CHAIN D AND RESID 804:804 )D804
53X-RAY DIFFRACTION50( CHAIN A AND RESID 802:803 ) OR ( CHAIN C AND RESID 804:804 ) OR ( CHAIN B AND RESID 803:803 )A802 - 803
54X-RAY DIFFRACTION50( CHAIN A AND RESID 802:803 ) OR ( CHAIN C AND RESID 804:804 ) OR ( CHAIN B AND RESID 803:803 )C804
55X-RAY DIFFRACTION50( CHAIN A AND RESID 802:803 ) OR ( CHAIN C AND RESID 804:804 ) OR ( CHAIN B AND RESID 803:803 )B803
56X-RAY DIFFRACTION51( CHAIN A AND RESID 804:804 )A804
57X-RAY DIFFRACTION52( CHAIN B AND RESID 804:1315 )B804 - 1315

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