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- PDB-5w15: Crystal structure of an alpha/beta hydrolase fold protein from Bu... -

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Basic information

Entry
Database: PDB / ID: 5w15
TitleCrystal structure of an alpha/beta hydrolase fold protein from Burkholderia ambifaria.
ComponentsAlpha/beta hydrolase fold protein
KeywordsHYDROLASE / SSGCID / Burkholderia ambifaria / alpha/beta hydrolase / fold protein / Structural Genomics / Seattle Structural Genomics Center for Infectious Disease
Function / homologyAlpha/beta hydrolase family / Alpha/beta hydrolase fold-1 / Alpha/Beta hydrolase fold / hydrolase activity / Alpha/beta hydrolase fold protein
Function and homology information
Biological speciesBurkholderia ambifaria (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 1.75 Å
AuthorsSSGCID / Seattle Structural Genomics Center for Infectious Disease (SSGCID)
CitationJournal: TO BE PUBLISHED
Title: Crystal structure of an alpha/beta hydrolase fold protein from Burkholderia ambifaria.
Authors: Irwin, R.M. / Mayclin, S.J. / Lorimer, D. / Edwards, T.E.
History
DepositionJun 1, 2017Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jun 14, 2017Provider: repository / Type: Initial release
Revision 1.1Jun 28, 2017Group: Database references / Category: citation_author / Item: _citation_author.name
Revision 1.2Nov 22, 2017Group: Refinement description / Category: software / Item: _software.classification
Revision 1.3Oct 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
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: Alpha/beta hydrolase fold protein
B: Alpha/beta hydrolase fold protein
C: Alpha/beta hydrolase fold protein
D: Alpha/beta hydrolase fold protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)123,63216
Polymers123,1764
Non-polymers45612
Water24,5541363
1
A: Alpha/beta hydrolase fold protein
hetero molecules

C: Alpha/beta hydrolase fold protein
hetero molecules

B: Alpha/beta hydrolase fold protein
D: Alpha/beta hydrolase fold protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)123,63216
Polymers123,1764
Non-polymers45612
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation1_554x,y,z-11
crystal symmetry operation2_854-x+3,y+1/2,-z-11
Buried area8610 Å2
ΔGint-123 kcal/mol
Surface area36870 Å2
MethodPISA
Unit cell
Length a, b, c (Å)60.070, 143.590, 75.850
Angle α, β, γ (deg.)90.000, 111.340, 90.000
Int Tables number4
Space group name H-MP1211

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Components

#1: Protein
Alpha/beta hydrolase fold protein


Mass: 30793.957 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Burkholderia ambifaria (strain MC40-6) (bacteria)
Strain: MC40-6 / Gene: BamMC406_3075 / Plasmid: BuamA.00095.a.B1 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: B1YPY7
#2: Chemical ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C2H6O2
#3: Chemical
ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Cl
#4: Chemical ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Mg
#5: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 1363 / 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: 2.48 Å3/Da / Density % sol: 50.4 %
Crystal growTemperature: 290 K / Method: vapor diffusion, sitting drop / pH: 7
Details: JCGS+ B8 (283558b8): 100 mM Tris-HCl pH 7.0, 200 mM MgCl2, 10% PEG 8000, protein conc. 19. 9mg/mL, cryo 20% ethylene glycol: puck ID vkw3-6

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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-300 / Detector: CCD / Date: Jun 22, 2016
RadiationMonochromator: Diamond [111] / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97872 Å / Relative weight: 1
ReflectionResolution: 1.75→50 Å / Num. obs: 120204 / % possible obs: 99.8 % / Observed criterion σ(I): -3 / Redundancy: 5.082 % / Biso Wilson estimate: 19.2 Å2 / CC1/2: 0.998 / Rmerge(I) obs: 0.068 / Rrim(I) all: 0.076 / Χ2: 1.043 / Net I/σ(I): 14.92
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsMean I/σ(I) obsNum. unique obsCC1/2Rrim(I) all% possible all
1.75-1.84.9330.5652.7388660.8350.63399.9
1.8-1.845.0830.4543.5186990.8870.50799.9
1.84-1.95.0760.3464.5883750.9310.38799.9
1.9-1.965.0770.2735.8381740.9560.305100
1.96-2.025.0940.2197.1879030.970.24599.8
2.02-2.095.0970.1768.7876710.9790.19699.9
2.09-2.175.1040.14110.7974070.9850.15799.9
2.17-2.265.1120.11812.5770840.9890.13199.8
2.26-2.365.1160.10114.4768440.9920.11399.9
2.36-2.475.1210.08616.665210.9940.09699.8
2.47-2.615.1270.07618.7362370.9940.08599.9
2.61-2.775.1240.06621.0758620.9960.07399.9
2.77-2.965.1090.05823.5355080.9960.06599.9
2.96-3.25.090.05126.3451720.9970.05799.7
3.2-3.55.080.04529.2547260.9980.05100
3.5-3.915.0690.04131.6242910.9980.04699.7
3.91-4.525.0780.03733.9437860.9980.04299.8
4.52-5.535.0830.03534.4132150.9980.03999.7
5.53-7.835.0770.03533.8924850.9980.0499.6
7.83-504.9020.03135.8213780.9980.03598.5

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Phasing

PhasingMethod: molecular replacement

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Processing

Software
NameVersionClassification
XSCALEdata scaling
Cootmodel building
PHENIXrefinement
PDB_EXTRACT3.22data extraction
XDSdata scaling
PHENIXphasing
XDSdata reduction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4k2a
Resolution: 1.75→50 Å / SU ML: 0.19 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 18.71
RfactorNum. reflection% reflection
Rfree0.1878 1970 1.64 %
Rwork0.1659 --
obs0.1662 120149 99.97 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso max: 76.62 Å2 / Biso mean: 24.1322 Å2 / Biso min: 8.67 Å2
Refinement stepCycle: final / Resolution: 1.75→50 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms8469 0 18 1388 9875
Biso mean--35.35 36.57 -
Num. residues----1080
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0068968
X-RAY DIFFRACTIONf_angle_d0.87612308
X-RAY DIFFRACTIONf_chiral_restr0.0571310
X-RAY DIFFRACTIONf_plane_restr0.0061641
X-RAY DIFFRACTIONf_dihedral_angle_d14.8265307
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / % reflection obs: 100 %

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection Rwork
1.75-1.79370.28111500.25598414
1.7937-1.84220.25431570.22768404
1.8422-1.89640.21331490.20378420
1.8964-1.95760.22821320.19768423
1.9576-2.02760.20731330.19878419
2.0276-2.10880.21041690.18838423
2.1088-2.20470.21481260.18138426
2.2047-2.3210.20191420.17318449
2.321-2.46640.20021320.17448439
2.4664-2.65680.18631300.17128421
2.6568-2.92410.19891390.1658456
2.9241-3.34710.17191300.15318478
3.3471-4.21640.16031530.13618461
4.2164-500.15081280.14088546
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)
14.65220.1209-0.08694.384-0.46125.45460.09320.15880.233-0.2541-0.02490.2409-0.1528-0.2797-0.10050.1122-0.0149-0.00920.1433-0.02820.141187.7158-8.3582-45.349
22.02280.37930.58571.7723-0.02771.66340.0039-0.140.06330.0699-0.04860.03180.0311-0.05790.03580.10560.0050.02240.1160.00030.077997.6159-7.0435-38.354
35.2309-1.78233.70882.2663-1.08984.1974-0.2995-0.05020.12990.52060.01530.4026-0.5506-0.4470.24830.40390.08760.01120.3148-0.00030.3688.33217.8114-34.8069
42.3445-0.48260.61132.0273-0.35941.2624-0.02250.39070.2902-0.2843-0.03710.2354-0.1579-0.07480.07970.24110.0315-0.05080.16520.03130.223192.79911.5657-48.7372
52.1886-0.44570.51591.5778-0.08651.0321-0.0234-0.26140.13890.2074-0.04730.0851-0.1274-0.05190.04440.1853-0.0007-0.00390.1687-0.03890.1274102.31373.2843-31.8967
63.77690.61692.31542.7937-0.16776.9643-0.0140.01180.04780.019-0.0395-0.2167-0.0590.38480.0220.0816-0.02070.03370.15150.00520.1049111.3368-0.127-44.2373
74.7501-0.51280.30773.33920.93913.4615-0.0269-0.04960.01790.00040.10030.25380.2269-0.273-0.00350.15630.0051-0.03250.13940.0280.1247113.3038-21.8344-19.7688
82.3990.04840.56781.6554-0.18951.8806-0.09830.06540.126-0.06230.0425-0.089-0.08240.04070.04970.132-0.0124-0.00250.10810.02060.1015124.67-23.5545-16.8619
92.28050.59471.24943.28851.78342.5361-0.26870.38980.0034-0.40740.2191-0.3857-0.20310.27680.06160.2752-0.07540.0340.2054-0.00750.2205120.34-45.5424-27.8657
102.47071.00671.24011.63340.61552.4853-0.14150.14980.0602-0.22550.0781-0.07410.06770.12560.07030.15240.02980.02940.0870.0010.1343126.1756-33.4246-20.1347
115.53511.5743-0.96562.5158-0.5992.1684-0.0564-0.0233-0.37710.03110.0311-0.42130.20240.16410.01880.14040.0342-0.02670.15170.00620.1627132.6929-34.9143-7.6334
122.76881.0201-1.75073.7082-0.20327.42680.20660.06520.54110.238-0.1127-0.2424-0.4413-0.0114-0.07880.1245-0.02680.00510.18230.01710.2749101.5796.04828.541
131.5056-0.2576-0.06912.41410.08631.24440.02770.09280.0528-0.0205-0.0089-0.1897-0.01120.1228-0.00350.0650.0020.01150.15120.00570.129397.7707-2.91395.5112
142.4662-0.4127-0.3963.28670.1851.76990.15550.3768-0.0635-0.278-0.10020.09580.05120.02870.02070.12430.02740.01580.1654-0.02110.132292.1153-11.2584-0.3997
152.4163-1.68250.30312.8214-0.06442.47680.58310.5776-0.3478-0.9703-0.5384-0.15810.12860.22820.09690.44270.14760.0180.31950.03690.368886.406711.0169-14.8541
161.1174-0.41280.18053.6488-0.41910.71450.08890.21830.114-0.1839-0.072-0.0434-0.1099-0.0238-0.00410.12520.02460.01450.18760.02480.138988.07826.7605-4.4856
171.6419-0.3983-0.08153.7427-0.11270.98970.0810.094-0.2098-0.2760.02620.275-0.0211-0.0552-0.07430.16530.0053-0.02970.1815-0.02730.154183.307-13.214-0.3346
181.71041.1889-0.59364.67033.19544.05880.0392-0.036-0.01990.21330.02030.04510.14750.069-0.07780.0674-0.00040.01980.13590.01050.106881.9977-8.28279.5661
194.34580.1141-3.75354.5098-2.00817.37630.0381-0.0349-0.4745-0.0951-0.0558-0.15270.58580.03050.02170.21010.0224-0.07390.1610.04220.2386126.2422-45.419219.3148
201.3651-0.01820.16591.8050.30621.34470.0691-0.1009-0.17680.2031-0.06260.07940.1443-0.0041-0.01220.1446-0.0183-0.00330.11960.03250.1097116.6137-38.072319.4307
211.2944-0.01350.28432.1590.18630.79390.0736-0.0221-0.2380.0698-0.06640.23660.1506-0.07940.01170.1339-0.02050.01360.14970.01110.1771107.7043-40.124814.7276
223.1504-3.1854-1.59853.49150.94292.56530.10850.08340.116-0.283-0.1113-0.0891-0.06760.07070.03330.10950.0007-0.00880.14250.02570.0829113.6588-28.48816.0346
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid -2 through 20 )A-2 - 20
2X-RAY DIFFRACTION2chain 'A' and (resid 21 through 130 )A21 - 130
3X-RAY DIFFRACTION3chain 'A' and (resid 131 through 147 )A131 - 147
4X-RAY DIFFRACTION4chain 'A' and (resid 148 through 181 )A148 - 181
5X-RAY DIFFRACTION5chain 'A' and (resid 182 through 237 )A182 - 237
6X-RAY DIFFRACTION6chain 'A' and (resid 238 through 267 )A238 - 267
7X-RAY DIFFRACTION7chain 'B' and (resid -2 through 20 )B-2 - 20
8X-RAY DIFFRACTION8chain 'B' and (resid 21 through 130 )B21 - 130
9X-RAY DIFFRACTION9chain 'B' and (resid 131 through 162 )B131 - 162
10X-RAY DIFFRACTION10chain 'B' and (resid 163 through 219 )B163 - 219
11X-RAY DIFFRACTION11chain 'B' and (resid 220 through 267 )B220 - 267
12X-RAY DIFFRACTION12chain 'C' and (resid -2 through 20 )C-2 - 20
13X-RAY DIFFRACTION13chain 'C' and (resid 21 through 108 )C21 - 108
14X-RAY DIFFRACTION14chain 'C' and (resid 109 through 130 )C109 - 130
15X-RAY DIFFRACTION15chain 'C' and (resid 131 through 147 )C131 - 147
16X-RAY DIFFRACTION16chain 'C' and (resid 148 through 206 )C148 - 206
17X-RAY DIFFRACTION17chain 'C' and (resid 207 through 237 )C207 - 237
18X-RAY DIFFRACTION18chain 'C' and (resid 238 through 267 )C238 - 267
19X-RAY DIFFRACTION19chain 'D' and (resid -2 through 20 )D-2 - 20
20X-RAY DIFFRACTION20chain 'D' and (resid 21 through 147 )D21 - 147
21X-RAY DIFFRACTION21chain 'D' and (resid 148 through 237 )D148 - 237
22X-RAY DIFFRACTION22chain 'D' and (resid 238 through 267 )D238 - 267

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