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- PDB-5dlc: X-ray Crystal Structure of a Pyridoxine 5-prime-phosphate synthas... -

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Basic information

Entry
Database: PDB / ID: 5dlc
TitleX-ray Crystal Structure of a Pyridoxine 5-prime-phosphate synthase from Pseudomonas aeruginosa
ComponentsPyridoxine 5'-phosphate synthase
KeywordsTRANSFERASE / SSGCID / Psuedomonas aeruginosa / Structural Genomics / Seattle Structural Genomics Center for Infectious Disease
Function / homology
Function and homology information


pyridoxine 5'-phosphate synthase / pyridoxine 5'-phosphate synthase activity / pyridoxine biosynthetic process / cytoplasm
Similarity search - Function
Pyridoxal phosphate (active vitamin B6) biosynthesis PdxJ / Pyridoxine 5'-phosphate synthase / Pyridoxal phosphate biosynthesis protein PdxJ / Aldolase class I / Aldolase-type TIM barrel / TIM Barrel / Alpha-Beta Barrel / Alpha Beta
Similarity search - Domain/homology
PHOSPHATE ION / Pyridoxine 5'-phosphate synthase
Similarity search - Component
Biological speciesPseudomonas aeruginosa (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.65 Å
AuthorsFairman, J.W. / Abendroth, J. / Lorimer, D. / Edwards, T.E. / Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID) United States
CitationJournal: To Be Published
Title: X-ray Crystal Structure of a Pyridoxine 5-prime-phosphate synthase from Pseudomonas aeruginosa
Authors: Fairman, J.W. / Abendroth, J. / Lorimer, D. / Edwards, T.E.
History
DepositionSep 4, 2015Deposition site: RCSB / Processing site: RCSB
Revision 1.0Sep 16, 2015Provider: repository / Type: Initial release
Revision 1.1Sep 27, 2017Group: Author supporting evidence / Derived calculations / Category: pdbx_audit_support / pdbx_struct_oper_list
Item: _pdbx_audit_support.funding_organization / _pdbx_struct_oper_list.symmetry_operation
Revision 1.2Dec 11, 2019Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.3Sep 27, 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
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Pyridoxine 5'-phosphate synthase
B: Pyridoxine 5'-phosphate synthase
C: Pyridoxine 5'-phosphate synthase
D: Pyridoxine 5'-phosphate synthase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)113,4195
Polymers113,3254
Non-polymers951
Water3,513195
1
A: Pyridoxine 5'-phosphate synthase
B: Pyridoxine 5'-phosphate synthase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)56,7573
Polymers56,6622
Non-polymers951
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2460 Å2
ΔGint-24 kcal/mol
Surface area19130 Å2
MethodPISA
2
C: Pyridoxine 5'-phosphate synthase
D: Pyridoxine 5'-phosphate synthase


Theoretical massNumber of molelcules
Total (without water)56,6622
Polymers56,6622
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2450 Å2
ΔGint-14 kcal/mol
Surface area18980 Å2
MethodPISA
Unit cell
Length a, b, c (Å)150.460, 150.460, 86.570
Angle α, β, γ (deg.)90.00, 90.00, 120.00
Int Tables number154
Space group name H-MP3221

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Components

#1: Protein
Pyridoxine 5'-phosphate synthase / PNP synthase


Mass: 28331.129 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Pseudomonas aeruginosa (bacteria) / Gene: pdxJ / Plasmid: PsaeA.00131.a.B1 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21 (DE3)
References: UniProt: Q02HS5, pyridoxine 5'-phosphate synthase
#2: Chemical ChemComp-PO4 / PHOSPHATE ION


Mass: 94.971 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: PO4
#3: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 195 / 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: 2.5 Å3/Da / Density % sol: 50.72 %
Crystal growTemperature: 289 K / Method: vapor diffusion, sitting drop / pH: 7.5
Details: Morpheus A8: 0.06 M MgCl2, 0.06 M CaCl2, 0.1 M HEPES/MOPS pH 7.50, 12.5% MPD, 12.5% PEG1000, 12.5% PEG3350

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 21-ID-F / Wavelength: 0.97872 Å
DetectorType: RAYONIX MX-225 / Detector: CCD / Date: Mar 26, 2015
RadiationMonochromator: Diamond[111] / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97872 Å / Relative weight: 1
ReflectionResolution: 2.65→50 Å / Num. all: 33092 / Num. obs: 32181 / % possible obs: 97.2 % / Redundancy: 3.21 % / Rsym value: 0.082 / Net I/av σ(I): 12.97 / Net I/σ(I): 12.97
Reflection shellResolution: 2.65→2.72 Å / Redundancy: 3.25 % / Rmerge(I) obs: 0.382 / Mean I/σ(I) obs: 3.18 / % possible all: 99.2

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Processing

Software
NameVersionClassification
PHENIX(1.10pre_2090: ???)refinement
XDSdata reduction
XSCALEdata scaling
BALBESphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 3F4N
Resolution: 2.65→49.25 Å / SU ML: 0.32 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 22.1 / Stereochemistry target values: ML
RfactorNum. reflection% reflectionSelection details
Rfree0.2125 1647 4.98 %RANDOM
Rwork0.1735 ---
obs0.1755 33065 99.92 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 2.65→49.25 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms7377 0 5 195 7577
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0037503
X-RAY DIFFRACTIONf_angle_d0.71910166
X-RAY DIFFRACTIONf_dihedral_angle_d16.464594
X-RAY DIFFRACTIONf_chiral_restr0.0341167
X-RAY DIFFRACTIONf_plane_restr0.0031376
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.6501-2.7280.35051330.26222588X-RAY DIFFRACTION100
2.728-2.81610.23381360.23562571X-RAY DIFFRACTION100
2.8161-2.91670.27171360.21822595X-RAY DIFFRACTION100
2.9167-3.03350.27271350.21052619X-RAY DIFFRACTION100
3.0335-3.17150.26651340.21692575X-RAY DIFFRACTION100
3.1715-3.33870.26681400.21842653X-RAY DIFFRACTION100
3.3387-3.54780.21721380.1782559X-RAY DIFFRACTION100
3.5478-3.82170.20371370.16642620X-RAY DIFFRACTION100
3.8217-4.20610.1961400.14422608X-RAY DIFFRACTION100
4.2061-4.81420.1621370.13162660X-RAY DIFFRACTION100
4.8142-6.06370.18211410.15052635X-RAY DIFFRACTION100
6.0637-49.25810.15591400.13922735X-RAY DIFFRACTION99
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL112)L122)L132)L222)L232)L332)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T112)T122)T132)T222)T232)T332)Origin x (Å)Origin y (Å)Origin z (Å)
12.29160.66650.50711.093-0.40942.8696-0.10040.24150.055-0.0290.0502-0.06990.0159-0.0223-0.00050.22-0.0216-0.02730.19940.01030.2134-54.286846.124930.3136
21.37670.4894-1.1031.0944-0.49780.8777-0.02380.2153-0.16730.03410.1012-0.0530.0586-0.1953-0.07310.2836-0.0589-0.02530.25670.00550.217-62.307637.592934.4924
31.5943-0.7416-1.3471.5593-0.94463.25480.38210.32040.34980.24130.1262-0.1755-1.027-0.9201-0.06030.32720.02220.00240.3820.0330.4627-70.913753.886143.4917
41.23270.00220.60992.27120.72022.44370.1594-0.2388-0.01720.2208-0.07490.19160.2259-0.5465-0.07150.2863-0.0750.03140.2980.04080.2953-69.519641.806847.0026
52.27810.7574-0.37782.49470.2271.6328-0.0928-0.12450.4358-0.13930.14680.20060.01-0.1964-0.04460.2672-0.01440.01670.28190.04120.3-62.653952.910651.143
63.25282.1045-0.71011.9758-1.1830.9730.1512-0.26690.22180.2681-0.04710.0206-0.0630.1056-0.12590.3135-0.05630.04260.269-0.03320.1919-53.510454.329952.3939
71.0108-0.64150.4172.5086-0.74573.99450.08390.05970.1060.0498-0.05860.0326-0.04580.26830.01950.2188-0.0281-0.00690.27580.01240.2135-44.306150.878938.5642
81.85040.299-1.20231.37350.1663.09980.04020.4256-0.0229-0.0537-0.10290.2473-0.5483-0.6734-0.07410.1649-0.01620.00820.23440.02350.2285-47.823162.660522.4302
90.38580.4756-0.71241.9824-0.72631.9036-0.01510.1696-0.1951-0.0670.0460.1723-0.1137-0.0055-0.04740.1664-0.0242-0.00030.2597-0.02030.2717-48.003266.74720.4085
100.93710.6982-0.01470.57450.29712.3525-0.09040.09770.1482-0.07120.00120.2051-0.1945-0.3070.05030.20930.0337-0.00270.26010.05340.368-52.915473.243813.2917
111.60790.4922-0.13342.81491.08661.6292-0.0870.59240.306-0.53950.13780.3121-0.3333-0.1875-0.02250.3404-0.03480.01420.4220.15350.3344-54.398475.11252.0022
121.6299-1.226-0.27782.65060.37751.81060.06470.55630.06630.0128-0.05040.44280.1455-0.26370.05140.3041-0.0995-0.04470.48180.11710.3153-53.257862.089-1.2129
131.87010.20540.01492.3651-0.48821.10080.04870.6679-0.2135-0.6027-0.0823-0.06840.328-0.09930.0120.3403-0.0365-0.03810.6225-0.04540.2736-48.838454.5778-4.8772
140.56590.1127-0.28551.213-1.09241.0253-0.17160.4607-0.2279-0.10680.229-0.1030.1389-0.3080.01470.2555-0.065-0.02580.32490.03380.253-46.117458.07235.1211
151.5727-0.25420.58544.99411.42470.68420.28750.5032-0.1815-0.1527-0.4095-0.6669-0.44480.24390.11110.3132-0.08030.07120.3021-0.01470.2592-40.579855.67661.2366
161.4641-0.28490.00490.6671-0.24212.20340.0153-0.0455-0.00750.2043-0.2403-0.0935-0.0421-0.03380.06840.1899-0.0353-0.04360.30270.00550.2266-44.750855.194217.8206
173.6138-0.5314-0.82593.85850.59082.7407-0.02470.0068-0.2212-0.10480.11990.0853-0.02080.1922-0.14770.1906-0.043-0.02380.2490.01950.2835-36.205154.743313.6337
181.9278-0.06440.03651.7920.66672.6989-0.4023-0.0785-0.48110.13260.0922-0.60150.1080.41980.03740.30.0670.02930.22960.02970.3882-7.17336.309926.9808
191.42040.26140.70851.8529-0.18752.41950.1069-0.2428-0.4599-0.0374-0.0217-0.17970.24640.06040.04250.2840.04070.06680.27010.04830.4611-6.566432.567623.6539
201.8118-0.3743-0.71240.1262-0.05361.17-0.11970.2446-0.434-0.29390.0319-0.48350.43930.13360.09990.3690.0870.11810.288-0.00180.5581-4.081224.197918.6181
212.1911.14470.30321.854-0.24623.218-0.0461-0.1017-0.204-0.4766-0.3184-0.50720.39170.71360.0210.45020.04690.16410.4019-0.07920.714811.86435.362313.498
220.42130.45110.09870.90980.08030.0318-0.07530.1729-0.182-0.26810.1907-0.43490.13690.2981-0.27510.38150.18580.28540.2407-0.37160.78847.178523.2246.8054
230.17340.1186-0.41940.0959-0.35691.29610.1170.5374-0.03130.03230.02210.1561-0.0656-0.1427-0.08740.51970.02370.16910.2783-0.06470.54492.116434.00547.3243
241.5083-0.64590.49321.7140.00450.848-0.24040.1914-0.3911-0.01220.4587-0.2140.12770.3459-0.1110.4042-0.0440.1780.4882-0.13930.48694.696141.096.1023
252.05610.6141-0.07381.4659-0.60370.6445-0.10710.3166-0.0772-0.61270.1017-0.5502-0.13390.3059-0.09110.39940.04220.1670.44450.00760.30721.794149.66322.4969
261.3851-0.1879-0.62791.95990.41261.3381-0.04340.2151-0.3093-0.3042-0.01870.02560.12760.0730.08380.3387-0.01570.09070.3118-0.06430.297-5.810944.99848.2332
271.9044-0.04520.15271.2598-0.31242.3124-0.03060.1921-0.1779-0.01630.0234-0.22280.08970.1736-0.03140.25540.00710.02480.2980.01690.3175-12.798245.127719.0105
281.81240.8622-0.72341.59130.08452.2446-0.0857-0.0697-0.24370.1144-0.1171-0.22570.08620.43790.19920.21770.00840.01560.37750.05960.2918-3.881151.1438.202
292.0775-0.078-0.06751.9260.46951.87130.2171-0.0481-0.25810.1-0.3376-0.2791-0.14150.4076-0.00380.283-0.0401-0.01630.41640.04860.2254-0.389458.526643.2574
301.42790.6793-0.6420.8568-0.16960.32780.1163-0.1839-0.4420.1971-0.1107-0.74140.00520.71150.03450.3159-0.0863-0.06620.69430.13660.42645.788859.226849.6429
311.41742.545-1.04894.6668-2.16961.8352-0.1255-0.5663-0.8595-0.3601-0.2485-0.60730.30460.8264-0.13290.35040.0734-0.07710.72930.23980.56888.566141.432353.6473
321.0008-0.3259-1.13021.63540.24591.2644-0.0001-0.52940.00220.50750.3766-0.3318-0.20430.25670.91410.399-0.0707-0.22780.7930.16130.45775.350151.855358.9775
331.6089-0.50480.02281.0203-0.1131.1206-0.1231-0.4737-0.49370.30360.0022-0.304-0.05660.3711-0.09250.4652-0.0345-0.14740.64610.17210.4229-1.986941.052359.0668
341.3912-0.35550.26120.5920.38951.09030.1273-0.4914-0.55380.3934-0.26020.00850.31170.2914-0.34380.4587-0.0273-0.11010.67560.27620.2879-9.53738.396957.7489
352.1172.00340.80914.2471.26210.4118-0.1632-0.6568-0.26040.4692-0.08270.1932-0.40680.31540.06050.4027-0.004-0.06050.47550.0620.2983-15.909942.295756.433
361.0569-0.1274-0.07870.6877-0.91821.2716-0.1631-0.0435-0.0858-0.0893-0.1324-0.1795-0.2030.08760.19960.22280.02430.01170.31440.07830.3418-11.598743.754539.9823
372.87370.4015-1.47871.490.51061.73430.04540.02580.06160.0122-0.0840.2835-0.11140.65780.23940.2399-0.0317-0.0350.27990.0620.3706-19.534846.585344.4699
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 13 through 65 )
2X-RAY DIFFRACTION2chain 'A' and (resid 66 through 105 )
3X-RAY DIFFRACTION3chain 'A' and (resid 106 through 120 )
4X-RAY DIFFRACTION4chain 'A' and (resid 121 through 148 )
5X-RAY DIFFRACTION5chain 'A' and (resid 149 through 175 )
6X-RAY DIFFRACTION6chain 'A' and (resid 176 through 221 )
7X-RAY DIFFRACTION7chain 'A' and (resid 222 through 254 )
8X-RAY DIFFRACTION8chain 'B' and (resid 13 through 37 )
9X-RAY DIFFRACTION9chain 'B' and (resid 38 through 65 )
10X-RAY DIFFRACTION10chain 'B' and (resid 66 through 120 )
11X-RAY DIFFRACTION11chain 'B' and (resid 121 through 148 )
12X-RAY DIFFRACTION12chain 'B' and (resid 149 through 175 )
13X-RAY DIFFRACTION13chain 'B' and (resid 176 through 195 )
14X-RAY DIFFRACTION14chain 'B' and (resid 196 through 210 )
15X-RAY DIFFRACTION15chain 'B' and (resid 211 through 221 )
16X-RAY DIFFRACTION16chain 'B' and (resid 222 through 237 )
17X-RAY DIFFRACTION17chain 'B' and (resid 238 through 254 )
18X-RAY DIFFRACTION18chain 'C' and (resid 13 through 37 )
19X-RAY DIFFRACTION19chain 'C' and (resid 38 through 65 )
20X-RAY DIFFRACTION20chain 'C' and (resid 66 through 104 )
21X-RAY DIFFRACTION21chain 'C' and (resid 105 through 120 )
22X-RAY DIFFRACTION22chain 'C' and (resid 121 through 137 )
23X-RAY DIFFRACTION23chain 'C' and (resid 138 through 148 )
24X-RAY DIFFRACTION24chain 'C' and (resid 149 through 175 )
25X-RAY DIFFRACTION25chain 'C' and (resid 176 through 195 )
26X-RAY DIFFRACTION26chain 'C' and (resid 196 through 221 )
27X-RAY DIFFRACTION27chain 'C' and (resid 222 through 254 )
28X-RAY DIFFRACTION28chain 'D' and (resid 13 through 65 )
29X-RAY DIFFRACTION29chain 'D' and (resid 66 through 87 )
30X-RAY DIFFRACTION30chain 'D' and (resid 88 through 104 )
31X-RAY DIFFRACTION31chain 'D' and (resid 105 through 120 )
32X-RAY DIFFRACTION32chain 'D' and (resid 121 through 148 )
33X-RAY DIFFRACTION33chain 'D' and (resid 149 through 175 )
34X-RAY DIFFRACTION34chain 'D' and (resid 176 through 210 )
35X-RAY DIFFRACTION35chain 'D' and (resid 211 through 221 )
36X-RAY DIFFRACTION36chain 'D' and (resid 222 through 237 )
37X-RAY DIFFRACTION37chain 'D' and (resid 238 through 254 )

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