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- PDB-4r7u: Structure of UDP-N-acetylglucosamine 1-carboxyvinyltransferase fr... -

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Basic information

Entry
Database: PDB / ID: 4r7u
TitleStructure of UDP-N-acetylglucosamine 1-carboxyvinyltransferase from Vibrio cholerae in complex with substrate UDP-N-acetylglucosamine and the drug fosfomycin
ComponentsUDP-N-acetylglucosamine 1-carboxyvinyltransferase
KeywordsTRANSFERASE/ANTIBIOTIC / MURA / FOSFOMYCIN / PEPTIDOGLYCAN / AMINO SUGAR AND NUCLEOTIDE SUGAR METABOLISM / PEPTIDOGLYCAN BIOSYNTHESIS / Structural Genomics / NIAID / National Institute of Allergy and Infectious Diseases / Center for Structural Genomics of Infectious Diseases / CSGID / UDP-N-acetylglucosamine 1-carboxyvinyltransferase / TRANSFERASE-ANTIBIOTIC complex
Function / homology
Function and homology information


UDP-N-acetylglucosamine 1-carboxyvinyltransferase activity / UDP-N-acetylgalactosamine biosynthetic process / UDP-N-acetylglucosamine 1-carboxyvinyltransferase / peptidoglycan biosynthetic process / cell wall organization / regulation of cell shape / cell division / cytoplasm
Similarity search - Function
UDP-N-acetylglucosamine 1-carboxyvinyltransferase / : / Enolpyruvate transferase domain / Alpha-beta prism / UDP-n-acetylglucosamine1-carboxyvinyl-transferase; Chain / Enolpyruvate transferase domain / Enolpyruvate transferase domain superfamily / EPSP synthase (3-phosphoshikimate 1-carboxyvinyltransferase) / RNA 3'-terminal phosphate cyclase/enolpyruvate transferase, alpha/beta / Alpha Beta
Similarity search - Domain/homology
[(1R)-1-hydroxypropyl]phosphonic acid / URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE / UDP-N-acetylglucosamine 1-carboxyvinyltransferase
Similarity search - Component
Biological speciesVibrio cholerae O1 biovar El Tor str. N16961 (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.45 Å
AuthorsNocek, B. / Maltseva, N. / Anderson, W. / Joachimiak, A. / Center for Structural Genomics of Infectious Diseases (CSGID)
CitationJournal: To be Published
Title: Structure of UDP-N-acetylglucosamine 1-carboxyvinyltransferase from Vibrio cholerae in complex with substrate UDP-N-acetylglucosamine and the drug fosfomycin
Authors: Nocek, B. / Maltseva, N. / Anderson, W. / Joachimiak, A. / Center for Structural Genomics of Infectious Diseases (CSGID)
History
DepositionAug 28, 2014Deposition site: RCSB / Processing site: RCSB
Revision 1.0Sep 24, 2014Provider: repository / Type: Initial release
Revision 1.1Nov 22, 2017Group: Refinement description / Category: software
Revision 1.2Oct 30, 2024Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Structure summary
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature / pdbx_struct_conn_angle / struct_conn / struct_conn_type / struct_ref_seq_dif / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_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.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _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_conn_type.id / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: UDP-N-acetylglucosamine 1-carboxyvinyltransferase
B: UDP-N-acetylglucosamine 1-carboxyvinyltransferase
C: UDP-N-acetylglucosamine 1-carboxyvinyltransferase
D: UDP-N-acetylglucosamine 1-carboxyvinyltransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)183,34518
Polymers180,0464
Non-polymers3,29914
Water5,314295
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area12900 Å2
ΔGint-48 kcal/mol
Surface area53320 Å2
MethodPISA
Unit cell
Length a, b, c (Å)204.283, 204.283, 118.878
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, 4 molecules ABCD

#1: Protein
UDP-N-acetylglucosamine 1-carboxyvinyltransferase / Enoylpyruvate transferase / UDP-N-acetylglucosamine enolpyruvyl transferase / EPT


Mass: 45011.582 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Vibrio cholerae O1 biovar El Tor str. N16961 (bacteria)
Strain: N16961 / Gene: murA, VC_2514 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)
References: UniProt: Q9KP62, UDP-N-acetylglucosamine 1-carboxyvinyltransferase

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Non-polymers , 5 types, 309 molecules

#2: Chemical ChemComp-PG4 / TETRAETHYLENE GLYCOL


Mass: 194.226 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C8H18O5 / Comment: precipitant*YM
#3: Chemical
ChemComp-FFQ / [(1R)-1-hydroxypropyl]phosphonic acid / Fosfomycin, bound form


Mass: 140.075 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C3H9O4P / Comment: antibiotic*YM
#4: Chemical
ChemComp-UD1 / URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE


Mass: 607.354 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C17H27N3O17P2
#5: Chemical
ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: Na
#6: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 295 / Source method: isolated from a natural source / Formula: H2O

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Details

Has protein modificationY

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 2.65 Å3/Da / Density % sol: 53.61 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / pH: 8
Details: 30.0 % w/v PEG 2000, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.9794 Å
DetectorType: ADSC QUANTUM 315r / Detector: CCD / Date: Nov 29, 2012 / Details: mirrors
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9794 Å / Relative weight: 1
ReflectionResolution: 2.45→38.64 Å / Num. all: 67896 / Num. obs: 67896 / % possible obs: 100 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2 / Redundancy: 4.1 % / Rmerge(I) obs: 0.102 / Net I/σ(I): 12.8
Reflection shellResolution: 2.45→2.49 Å / % possible all: 100

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Processing

Software
NameVersionClassification
SBC-Collectdata collection
REFMAC5.7.0029refinement
HKL-3000data reduction
HKL-3000data scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.45→38.64 Å / Cor.coef. Fo:Fc: 0.94 / Cor.coef. Fo:Fc free: 0.896 / SU B: 16.122 / SU ML: 0.192 / Cross valid method: THROUGHOUT / σ(F): 2 / σ(I): 2 / ESU R: 0.82 / ESU R Free: 0.294 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.23372 2986 5.1 %RANDOM
Rwork0.17767 ---
obs0.1805 55981 86.72 %-
all-58967 --
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso mean: 31.492 Å2
Baniso -1Baniso -2Baniso -3
1--0.25 Å2-0.25 Å20 Å2
2---0.25 Å20 Å2
3---0.81 Å2
Refinement stepCycle: LAST / Resolution: 2.45→38.64 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms12460 0 206 295 12961
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0130.01912840
X-RAY DIFFRACTIONr_bond_other_d0.0010.0212612
X-RAY DIFFRACTIONr_angle_refined_deg1.451.98617413
X-RAY DIFFRACTIONr_angle_other_deg0.739328964
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.22151669
X-RAY DIFFRACTIONr_dihedral_angle_2_deg35.65223.968504
X-RAY DIFFRACTIONr_dihedral_angle_3_deg16.468152169
X-RAY DIFFRACTIONr_dihedral_angle_4_deg17.6441594
X-RAY DIFFRACTIONr_chiral_restr0.0740.22069
X-RAY DIFFRACTIONr_gen_planes_refined0.0050.0214429
X-RAY DIFFRACTIONr_gen_planes_other0.0010.022693
X-RAY DIFFRACTIONr_nbd_refined
X-RAY DIFFRACTIONr_nbd_other
X-RAY DIFFRACTIONr_nbtor_refined
X-RAY DIFFRACTIONr_nbtor_other
X-RAY DIFFRACTIONr_xyhbond_nbd_refined
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined
X-RAY DIFFRACTIONr_symmetry_vdw_other
X-RAY DIFFRACTIONr_symmetry_hbond_refined
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_symmetry_metal_ion_refined
X-RAY DIFFRACTIONr_symmetry_metal_ion_other
X-RAY DIFFRACTIONr_mcbond_it
X-RAY DIFFRACTIONr_mcbond_other
X-RAY DIFFRACTIONr_mcangle_it
X-RAY DIFFRACTIONr_mcangle_other
X-RAY DIFFRACTIONr_scbond_it
X-RAY DIFFRACTIONr_scbond_other
X-RAY DIFFRACTIONr_scangle_it
X-RAY DIFFRACTIONr_scangle_other
X-RAY DIFFRACTIONr_long_range_B_refined
X-RAY DIFFRACTIONr_long_range_B_other
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
LS refinement shellResolution: 2.45→2.513 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.229 43 -
Rwork0.187 811 -
obs--17.04 %
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)
11.33540.05630.35330.38990.12130.2209-0.16090.01270.183-0.01980.1263-0.0632-0.12710.0030.03460.11760.01450.00570.1023-0.0140.0725-45.44522.5884-21.5121
22.345-0.79210.05921.78120.09950.2644-0.0914-0.03660.16560.00560.0992-0.0769-0.01780.0079-0.00780.105-0.0203-0.00330.0824-0.06240.1012-28.13694.6172-14.6124
38.29-3.04770.00692.466-0.91120.6257-0.0833-0.2499-0.34770.17190.15690.2236-0.1327-0.0213-0.07360.1466-0.032-0.01630.1329-0.0410.0687-31.9439-6.7377-5.8574
40.2085-0.2261-0.09570.3677-0.0840.3376-0.0316-0.045-0.03010.0070.03880.02510.02610.0171-0.00720.09870.0242-0.01510.1414-0.06280.1465-27.5784-15.2472-11.9191
52.28120.4224-0.06160.10260.16343.42990.0926-0.1911-0.0610.0671-0.026-0.04750.25270.2667-0.06650.11490.0255-0.05680.0478-0.00590.1763-21.1727-18.2861-11.1685
60.1054-0.0198-0.28231.0485-0.2910.9746-0.0396-0.00270.0307-0.08160.0607-0.09520.04850.0072-0.02110.1097-0.01060.00740.0932-0.03670.1254-25.5414-12.8281-26.6827
75.9121-3.1381.002320.7206-1.75140.25-0.4561-0.42050.1908-0.39960.3595-1.4992-0.0434-0.06250.09660.1013-0.03370.09180.2417-0.14320.1978-13.4491-5.2249-23.8623
81.0427-0.68750.69260.4681-0.47320.4806-0.1207-0.14170.22440.02750.0439-0.1167-0.0352-0.06440.07670.15490.0199-0.05010.1349-0.04820.2033-44.764-0.2255-29.0406
93.5879-0.5412-1.1930.7039-0.98842.73680.16350.28730.1487-0.1805-0.1058-0.04310.09320.0789-0.05770.1896-0.03070.01810.1064-0.02860.1377-47.12420.6895-36.0412
103.45671.6332-0.43791.7068-0.26570.0631-0.08660.4034-0.0358-0.32420.0817-0.13080.0238-0.06490.00490.12320.03920.01610.16840.00360.0749-51.3019-2.684-39.5793
112.65730.37760.32650.83050.28190.1212-0.0594-0.01590.1512-0.01260.0388-0.04330-0.01530.02060.13140.0074-0.01030.1301-0.01030.0687-54.0213-11.6816-30.0617
125.7409-0.26072.8720.09420.34084.2209-0.11930.0313-0.122-0.00240.0210.0351-0.020.01420.09820.1378-0.0401-0.02640.08630.01010.121-52.8272-17.5415-23.5499
130.2463-0.1298-0.12291.5910.05110.3585-0.0657-0.0699-0.09930.08520.07250.140.0989-0.0431-0.00680.1004-0.02-0.02780.1065-0.00110.1477-63.2568-12.0193-19.4074
140.15710.3216-0.11391.5020.46610.66310.0393-0.0153-0.00120.0761-0.0089-0.0311-0.01770.0304-0.03040.12850.0275-0.01950.12110.00090.0892-55.6497-1.3521-15.5328
150.7305-0.32990.58750.8891-0.13250.4967-0.099-0.01710.1724-0.0159-0.0308-0.1433-0.099-0.02170.12980.12260.0263-0.02530.1218-0.01470.11-53.06128.2225-18.9305
161.78410.2749-0.26540.06-0.03390.1847-0.0403-0.12560.11030.0436-0.0110.00780.0577-0.01580.05130.14940.0146-0.00280.1064-0.04960.0944-55.6992-21.199412.3369
171.5359-0.1672-0.02310.54510.5860.6634-0.1556-0.17130.19740.05740.07610.0350.01420.03020.07950.14130.01880.01420.1196-0.06390.1025-73.2141-13.055612.9061
187.86174.3877-2.92052.4489-1.631.1073-0.16450.27490.3125-0.10670.18740.17290.0945-0.0712-0.02290.16980.0392-0.01640.12750.04220.218-69.6822-8.6884-0.8884
191.69670.18840.19290.11750.12880.14530.04250.06690.04720.0216-0.021-0.03180.0196-0.0146-0.02160.09790.02120.00940.1037-0.00980.1485-74.9287-16.331-7.0938
201.31010.7623-0.18090.4874-0.04861.85060.10570.03290.31360.0189-0.06290.2184-0.1044-0.244-0.04280.05850.084-0.01250.156-0.02580.1593-82.0234-17.2023-9.06
210.0448-0.0996-0.09280.71730.08130.2259-0.02510.0015-0.02520.0023-0.01410.08160.087-0.00410.03910.1221-0.0288-0.00170.1173-0.03380.1223-76.103-28.6661-1.1259
222.0077-2.8793-0.18586.07312.32712.21390.0676-0.0222-0.24010.0747-0.06350.3520.2023-0.0333-0.00410.0873-0.05450.03870.1193-0.02310.1465-80.6986-32.08963.8561
233.4366-1.8716-0.2565.9587-3.18432.25840.0786-0.4025-0.32540.41940.24010.7235-0.3203-0.0119-0.31870.09140.04260.0780.3196-0.17090.3985-87.532-23.65338.9346
240.52180.2538-0.1160.7373-0.39430.2120.0547-0.06610.020.0132-0.0598-0.00890.00170.030.00510.16250.02820.00250.1458-0.00510.0548-56.1228-32.923212.6001
255.124-0.927-6.55673.58882.37028.8053-0.21790.0818-0.18270.16340.01120.03330.3294-0.10410.20670.14590.0533-0.04520.10770.04290.083-52.8193-40.683213.4213
262.6881.6968-4.10572.99331.690815.813-0.2264-0.5329-0.3152-0.0583-0.3258-0.15940.45080.8960.55220.16470.1002-0.04840.17160.09610.1677-40.984-40.59189.6236
271.58430.3118-0.32350.67780.06390.2696-0.0706-0.0490.0125-0.04730.049-0.06250.0454-0.02010.02160.11890.0372-0.00830.1093-0.00970.0767-50.0968-30.2756-2.7818
281.2219-0.07670.93741.86710.08380.9802-0.070.13070.0181-0.05320.0497-0.23440.11230.09930.02030.12650.00360.03280.1406-0.00950.0597-39.9692-27.3774-6.2603
292.19680.38350.01491.0129-0.30170.69130.1108-0.03990.04110.0772-0.0922-0.0079-0.00960.0126-0.01860.12810.0493-0.03640.1088-0.01540.0744-41.9264-21.5155.2777
302.41250.67420.31672.2051-0.38720.94130.0151-0.20010.35570.11040.00830.0001-0.0003-0.0598-0.02340.11080.0274-0.02950.1135-0.07230.0884-47.2881-16.174212.5371
310.4281-0.0125-0.0441.46140.15641.6610.02770.1261-0.1071-0.08920.05810.160.064-0.0999-0.08580.07420.0076-0.05170.06040.00090.1239-77.3658-47.9883-37.6611
320.46271.4148-0.39694.4807-1.80523.6048-0.00070.0389-0.02880.04730.0294-0.0075-0.05320.1748-0.02870.1443-0.0060.04710.0887-0.04310.1521-67.3977-62.4253-12.6322
331.6008-0.61790.41850.657-0.34951.37590.07810.0544-0.1302-0.0363-0.02240.11230.13850.0357-0.05570.1548-0.03910.00390.0504-0.01610.1161-68.0008-67.8798-19.2243
342.248-0.4067-0.12630.9172-1.71183.6015-0.03490.1426-0.04710.07220.0024-0.0091-0.0615-0.01450.03250.17830.0157-0.03510.0788-0.02620.0973-55.6705-63.457-14.5391
350.7334-0.4951-0.02080.8598-0.64661.68030.0042-0.0420.12640.0645-0.0152-0.1342-0.01830.1540.0110.15140.0237-0.01950.09630.00440.0624-50.6242-57.0703-9.1164
360.543-0.6101-0.03551.3265-0.75350.992-0.0214-0.07450.0937-0.1731-0.009-0.15670.19390.07160.03050.18260.0334-0.01060.10860.02450.0665-60.3056-51.6666-3.3094
372.1374-0.09360.32872.21090.2830.1511-0.1794-0.08490.05390.06920.10640.3040.04830.06580.0730.17920.04450.03960.09710.02670.0525-68.6894-54.4203-3.4781
382.9247-3.2440.106319.2132-2.81471.5043-0.1166-0.3441-0.08450.40910.09880.39390.0438-0.05640.01780.1531-0.02130.06330.11390.01140.0381-68.307-56.26932.2147
390.3393-0.15670.1070.12620.10570.5244-0.05050.003-0.10670.0530.01030.0582-0.0137-0.09610.04020.1379-0.00580.01960.1228-0.00080.1496-76.8529-50.5452-20.8141
402.0895-1.05741.2261.3020.42912.202-0.016-0.1598-0.16610.07380.09510.13230.0306-0.1196-0.0790.1033-0.00310.01220.10320.02040.1573-82.7175-42.9067-21.7316
411.60180.15870.01841.24450.70990.43690.0925-0.0960.25980.0642-0.09440.1236-0.0113-0.08240.00180.11090.02810.05470.13030.03240.1774-82.7025-34.9685-24.0958
420.3776-0.129-0.1040.48630.37930.9043-0.0136-0.01360.0669-0.0035-0.02830.00820.1340.03670.04190.128-0.0136-0.02510.0941-0.00320.1008-65.8154-36.3523-26.9839
431.65631.1556-0.03551.0146-0.04050.0083-0.15040.19270.1633-0.06960.16810.0612-0.02630.0128-0.01770.1785-0.0689-0.00120.1185-0.01430.1189-64.9519-31.4648-35.6346
441.6754-2.52660.42115.7244-1.39444.50410.08580.12830.320.22310.1429-0.20.20390.1267-0.22870.17260.0611-0.01920.10150.04260.1932-64.8028-45.8882-32.3255
451.22370.56760.02650.41310.01290.4556-0.0154-0.0033-0.2029-0.10060.0357-0.05860.0774-0.0469-0.02030.1291-0.0028-0.02350.1017-0.00190.1174-71.5349-50.2267-38.2703
468.2162-0.25586.33972.08650.0534.93920.1462-0.0916-0.2645-0.07440.03810.06510.1416-0.0399-0.18430.15640.0694-0.01590.1275-0.02010.0356-32.9694-59.3849-29.6267
471.3856-0.74311.86630.5745-1.27583.00240.0830.0934-0.0539-0.08810.0068-0.00370.11340.0633-0.08980.1633-0.01540.03590.1003-0.02410.1334-33.2078-39.1408-46.6153
481.27910.77711.07131.13670.36511.131-0.05380.0874-0.0724-0.11140.0829-0.01850.10920.0936-0.02910.14350.01080.04650.1078-0.03210.0924-38.1588-42.822-55.6591
492.04520.86060.28430.6556-0.45941.1991-0.12170.0106-0.139-0.05390.0051-0.1107-0.0328-0.02480.11670.15710.03070.01220.076-0.03160.1025-51.1069-40.0007-54.1288
500.24350.3629-0.02181.282-0.57370.4024-0.02990.0032-0.0078-0.01620.08260.05260.0118-0.0594-0.05270.1444-0.0079-0.01130.111-0.00840.0905-51.6375-29.5959-48.232
510.78170.67960.83372.21860.31741.0606-0.05780.00320.1239-0.15150.02950.2196-0.0006-0.03360.02830.11520.0152-0.03430.12410.01960.0985-54.5383-23.9596-52.3247
520.6194-0.03660.24010.72940.69080.7803-0.0393-0.04790.1436-0.01340.0612-0.0826-0.01080.0248-0.02180.1425-0.0243-0.00240.10150.02140.0935-40.0191-23.4621-46.1887
530.89970.2845-0.27061.27810.00010.71250.00930.0840.2399-0.14440.0765-0.2025-0.04280.2254-0.08580.1551-0.04660.03020.11420.01470.1295-34.9243-22.0106-54.4542
540.08820.238-0.24160.6534-0.61461.32810.00720.007-0.0387-0.00360.0376-0.1293-0.0115-0.0382-0.04480.09770.02150.00040.1267-0.04420.112-25.5782-39.2249-33.8969
550.866-0.1474-1.99480.9584-1.8299.7114-0.0370.07670.10220.1112-0.1426-0.2337-0.20230.17140.17960.0672-0.0167-0.03330.1001-0.04740.1851-18.3964-38.5374-28.2849
5666.2672-6.1271-0.07330.57470.00560.00250.0357-1.2283-0.2822-0.02920.01530.02930.02750.0025-0.0510.33610.0696-0.11960.3980.0160.1782-21.7714-42.9018-16.0658
570.3040.16510.34671.6667-1.29021.8626-0.0011-0.07990.0172-0.09950.0326-0.02880.0625-0.0737-0.03150.11920.0087-0.00220.1337-0.08420.1441-37.3136-36.3946-24.2608
580.4653-0.5784-0.51741.93250.83360.9689-0.0202-0.0198-0.05480.1550.01040.11750.0136-0.06720.00970.125-0.0045-0.0020.1155-0.01450.0795-41.5872-47.7912-18.7846
591.3999-0.44540.47530.3451-0.530.88050.0496-0.06130.0608-0.02720.04270.02390.0183-0.0459-0.09230.13010.0070.00280.0827-0.03030.1232-35.9273-52.4365-33.1465
6023.4541-6.6324.36061.8885-1.511516.71530.90361.461-1.9081-0.2784-0.39630.50050.05590.6681-0.50730.33140.01480.01070.1102-0.1640.3882-36.2461-61.8388-36.1626
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A1 - 36
2X-RAY DIFFRACTION2A37 - 79
3X-RAY DIFFRACTION3A80 - 95
4X-RAY DIFFRACTION4A96 - 137
5X-RAY DIFFRACTION5A138 - 159
6X-RAY DIFFRACTION6A160 - 216
7X-RAY DIFFRACTION7A217 - 225
8X-RAY DIFFRACTION8A226 - 246
9X-RAY DIFFRACTION9A247 - 261
10X-RAY DIFFRACTION10A262 - 286
11X-RAY DIFFRACTION11A287 - 318
12X-RAY DIFFRACTION12A319 - 332
13X-RAY DIFFRACTION13A333 - 366
14X-RAY DIFFRACTION14A367 - 398
15X-RAY DIFFRACTION15A399 - 418
16X-RAY DIFFRACTION16B1 - 35
17X-RAY DIFFRACTION17B36 - 79
18X-RAY DIFFRACTION18B80 - 95
19X-RAY DIFFRACTION19B96 - 139
20X-RAY DIFFRACTION20B140 - 159
21X-RAY DIFFRACTION21B160 - 198
22X-RAY DIFFRACTION22B199 - 216
23X-RAY DIFFRACTION23B217 - 226
24X-RAY DIFFRACTION24B227 - 265
25X-RAY DIFFRACTION25B266 - 283
26X-RAY DIFFRACTION26B284 - 293
27X-RAY DIFFRACTION27B294 - 338
28X-RAY DIFFRACTION28B339 - 357
29X-RAY DIFFRACTION29B358 - 384
30X-RAY DIFFRACTION30B385 - 418
31X-RAY DIFFRACTION31C1 - 21
32X-RAY DIFFRACTION32C22 - 38
33X-RAY DIFFRACTION33C39 - 79
34X-RAY DIFFRACTION34C80 - 108
35X-RAY DIFFRACTION35C109 - 153
36X-RAY DIFFRACTION36C154 - 176
37X-RAY DIFFRACTION37C177 - 204
38X-RAY DIFFRACTION38C205 - 221
39X-RAY DIFFRACTION39C222 - 246
40X-RAY DIFFRACTION40C247 - 265
41X-RAY DIFFRACTION41C266 - 296
42X-RAY DIFFRACTION42C297 - 344
43X-RAY DIFFRACTION43C345 - 366
44X-RAY DIFFRACTION44C367 - 377
45X-RAY DIFFRACTION45C378 - 419
46X-RAY DIFFRACTION46D1 - 12
47X-RAY DIFFRACTION47D13 - 37
48X-RAY DIFFRACTION48D38 - 74
49X-RAY DIFFRACTION49D75 - 92
50X-RAY DIFFRACTION50D93 - 137
51X-RAY DIFFRACTION51D138 - 159
52X-RAY DIFFRACTION52D160 - 198
53X-RAY DIFFRACTION53D199 - 226
54X-RAY DIFFRACTION54D227 - 267
55X-RAY DIFFRACTION55D268 - 286
56X-RAY DIFFRACTION56D287 - 291
57X-RAY DIFFRACTION57D292 - 332
58X-RAY DIFFRACTION58D333 - 367
59X-RAY DIFFRACTION59D368 - 412
60X-RAY DIFFRACTION60D413 - 418

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