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- PDB-2igs: Crystal Structure of the Protein of Unknown Function from Pseudom... -

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Basic information

Entry
Database: PDB / ID: 2igs
TitleCrystal Structure of the Protein of Unknown Function from Pseudomonas aeruginosa
ComponentsHypothetical protein
KeywordsSTRUCTURAL GENOMICS / UNKNOWN FUNCTION / helix-bundles / alpha-beta / PSI-2 / Protein Structure Initiative / Midwest Center for Structural Genomics / MCSG
Function / homology
Function and homology information


PA2222-like fold / PA2222-like domain / Protein of unknown function DUF3218 / PA2222-like domain superfamily / Protein of unknown function (DUF3218) / Lysozyme-like domain superfamily / Orthogonal Bundle / Mainly Alpha
Similarity search - Domain/homology
ACETIC ACID / DUF3218 domain-containing protein
Similarity search - Component
Biological speciesPseudomonas aeruginosa (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / SAD / Resolution: 2.17 Å
AuthorsKim, Y. / Joachimiak, A. / Skarina, T. / Egorova, O. / Edwards, A. / Savchenko, A. / Midwest Center for Structural Genomics (MCSG)
CitationJournal: To be Published
Title: Crystal Structure of the Hypothetical Protein from Pseudomonas aeruginosa
Authors: Kim, Y. / Joachimiak, A. / Skarina, T. / Egorova, O. / Edwards, A. / Savchenko, A.
History
DepositionSep 25, 2006Deposition site: RCSB / Processing site: RCSB
Revision 1.0Oct 24, 2006Provider: repository / Type: Initial release
Revision 1.1May 1, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Advisory / Version format compliance
Revision 1.3Oct 18, 2017Group: Refinement description / Category: software / Item: _software.name
Remark 300BIOMOLECULE: 1 THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT WHICH CONSISTS OF 8 CHAIN(S) ...BIOMOLECULE: 1 THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT WHICH CONSISTS OF 8 CHAIN(S). THE BIOLOGICAL MOLECULE FOR THE PROTEIN IS UNKNOWN.

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Hypothetical protein
B: Hypothetical protein
C: Hypothetical protein
D: Hypothetical protein
E: Hypothetical protein
F: Hypothetical protein
G: Hypothetical protein
H: Hypothetical protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)193,70630
Polymers191,8848
Non-polymers1,82122
Water19,0781059
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)76.424, 100.458, 140.845
Angle α, β, γ (deg.)90.00, 100.33, 90.00
Int Tables number4
Space group name H-MP1211

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Components

#1: Protein
Hypothetical protein


Mass: 23985.559 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Pseudomonas aeruginosa (bacteria) / Species (production host): Escherichia coli / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21DE3 / References: UniProt: Q9I1P7
#2: Chemical
ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 13 / Source method: obtained synthetically / Formula: SO4
#3: Chemical
ChemComp-ACY / ACETIC ACID


Mass: 60.052 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C2H4O2
#4: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C3H8O3
#5: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 1059 / 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: 2.77 Å3/Da / Density % sol: 55.6 %
Crystal growTemperature: 295 K / Method: vapor diffusion, hanging drop / pH: 4.6
Details: 25% PEG5K MME, 0.2M ammonium sulfate, 0.1M sodium acetate, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.97932
DetectorType: ADSC QUANTUM 315 / Detector: CCD / Date: Oct 28, 2004 / Details: mirrors
RadiationMonochromator: double crystal monochromator / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97932 Å / Relative weight: 1
ReflectionResolution: 2.17→28.52 Å / Num. all: 107066 / Num. obs: 107066 / % possible obs: 96.7 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 7.7 % / Rmerge(I) obs: 0.104 / Net I/σ(I): 7
Reflection shellResolution: 2.17→2.25 Å / Redundancy: 5 % / Rmerge(I) obs: 0.597 / Mean I/σ(I) obs: 2.1 / Num. unique all: 9259 / % possible all: 84

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Processing

Software
NameVersionClassification
REFMAC5.2.0019refinement
SBC-Collectdata collection
HKL-2000data collection
HKL-2000data reduction
HKL-2000data scaling
HKL-3000phasing
SHELXCDphasing
SHELXDphasing
SHELXEmodel building
MLPHAREphasing
SOLVEphasing
RESOLVEphasing
PHENIXphasing
RefinementMethod to determine structure: SAD / Resolution: 2.17→28.52 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.92 / SU B: 11.73 / SU ML: 0.158 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.276 / ESU R Free: 0.225
Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES
RfactorNum. reflection% reflectionSelection details
Rfree0.25017 10728 10 %RANDOM
Rwork0.18728 ---
all0.19359 96251 --
obs0.19359 96251 96.62 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK
Displacement parametersBiso mean: 21.468 Å2
Baniso -1Baniso -2Baniso -3
1-0.5 Å20 Å2-1.04 Å2
2--1.36 Å20 Å2
3----2.24 Å2
Refinement stepCycle: LAST / Resolution: 2.17→28.52 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms13123 0 103 1059 14285
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0130.02214374
X-RAY DIFFRACTIONr_bond_other_d
X-RAY DIFFRACTIONr_angle_refined_deg1.4291.9719647
X-RAY DIFFRACTIONr_angle_other_deg
X-RAY DIFFRACTIONr_dihedral_angle_1_deg5.54651866
X-RAY DIFFRACTIONr_dihedral_angle_2_deg38.74424.066664
X-RAY DIFFRACTIONr_dihedral_angle_3_deg18.455152320
X-RAY DIFFRACTIONr_dihedral_angle_4_deg22.45915109
X-RAY DIFFRACTIONr_chiral_restr0.1040.22141
X-RAY DIFFRACTIONr_gen_planes_refined0.0050.0211313
X-RAY DIFFRACTIONr_gen_planes_other
X-RAY DIFFRACTIONr_nbd_refined0.220.27268
X-RAY DIFFRACTIONr_nbd_other
X-RAY DIFFRACTIONr_nbtor_refined0.3060.210064
X-RAY DIFFRACTIONr_nbtor_other
X-RAY DIFFRACTIONr_xyhbond_nbd_refined0.1730.2955
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined0.2190.2164
X-RAY DIFFRACTIONr_symmetry_vdw_other
X-RAY DIFFRACTIONr_symmetry_hbond_refined0.2170.253
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_symmetry_metal_ion_refined
X-RAY DIFFRACTIONr_symmetry_metal_ion_other
X-RAY DIFFRACTIONr_mcbond_it0.5781.59271
X-RAY DIFFRACTIONr_mcbond_other
X-RAY DIFFRACTIONr_mcangle_it0.937214600
X-RAY DIFFRACTIONr_scbond_it1.65635771
X-RAY DIFFRACTIONr_scangle_it2.474.55047
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
LS refinement shellResolution: 2.17→2.226 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.31 649 -
Rwork0.232 5914 -
obs-5914 81.2 %
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)
12.6140.46630.6714.75140.59864.2389-0.2055-0.15690.1368-0.30540.34040.256-0.1728-1.1807-0.1348-0.01140.0759-0.01240.57180.06110.03324.8759.446-4.473
21.3591-0.00360.41471.721-0.82114.2678-0.0868-0.2063-0.0368-0.02660.25010.04960.2213-0.7502-0.1633-0.0158-0.02080.01760.41890.01070.005630.23552.14-0.204
31.75220.09930.93071.1287-0.16333.0762-0.0578-0.1928-0.16780.0780.0856-0.02950.077-0.3431-0.02780.04640.06970.0110.2824-0.03430.054240.81552.61110.554
41.99090.2355-0.86512.3235-0.59092.97360.0030.0494-0.1950.2115-0.02380.17820.0711-0.13670.02080.1507-0.068-0.01510.11320.03270.1539-24.53149.81646.369
50.856-0.4403-0.30292.2602-1.33473.18830.0215-0.22760.09880.7512-0.0973-0.2537-0.56960.34510.07570.2237-0.1548-0.04650.090.01630.09-15.8359.13755.422
64.51770.7530.69151.3806-0.89022.8650.32110.34090.2494-0.1644-0.20980.1861-0.3462-0.4441-0.11130.0854-0.006-0.01090.10360.04820.0049-27.22662.5933.698
71.2511-0.25-1.14090.8082-0.31821.77390.13220.09520.1495-0.06330.03090.0246-0.24310.0682-0.16310.0839-0.0867-0.01610.13720.01670.0654-11.74565.6132.991
83.13410.9487-0.87611.6328-0.140.86210.1469-0.0169-0.10970.1328-0.1204-0.0987-0.17140.1177-0.02650.1021-0.0872-0.04490.14420.03140.0696-9.5964.06638.819
91.68860.3857-0.3623.15731.82084.9616-0.07650.34230.0622-0.18510.05260.31690.0342-0.64060.02390.0813-0.2114-0.080.39730.0960.13-5.89888.65622.179
101.53510.2922-0.80032.41451.47134.82410.07410.18130.2017-0.1208-0.08880.2117-0.2826-0.40050.01460.0911-0.1105-0.05050.24810.1160.11532.06495.92423.301
111.35430.2563-0.39611.00740.45131.86520.0372-0.0410.02450.1484-0.09010.11160.226-0.18770.05290.2081-0.1353-0.00510.15560.05320.10713.74687.29839.7
121.73751.18431.07110.91160.19963.35660.18580.1442-0.2150.11490.0533-0.17550.55420.1885-0.23910.1328-0.0788-0.03660.09370.01070.064115.0883.96537.416
134.33631.76-0.64412.85661.31051.52750.02690.3086-0.05240.2215-0.0107-0.12560.2615-0.0031-0.01620.1569-0.1307-0.0190.19610.02690.067.80888.50733.982
142.066-1.00140.96524.4605-0.96723.7076-0.1865-0.043-0.05320.30310.2631-0.39620.05140.7651-0.0766-0.0270.0033-0.03510.3951-0.06560.101827.91454.37244.799
151.2409-0.24980.2381.92180.51873.04-0.13160.10620.03870.02770.1571-0.1684-0.00560.4664-0.02550.0171-0.0164-0.010.2647-0.03230.061920.8154.22441.079
161.4973-0.4940.43111.08320.38522.1789-0.1090.1716-0.1261-0.10530.12420.06030.13650.1926-0.01520.0617-0.07270.01570.20660.00770.05919.79551.91329.779
171.1976-0.51392.172611.1238-0.47984.4905-0.1690.20780.0945-1.17580.06930.0141-0.37650.56860.09970.20820.00440.02120.1281-0.0002-0.045717.99460.1160.354
181.04850.94640.74992.59191.12092.9775-0.12590.09070.0473-0.34010.01260.2152-0.07330.08940.11330.1090.0405-0.01150.09140.00550.055811.4755.2765.908
191.35111.3289-0.01362.674-1.08642.42910.2628-0.12510.07090.305-0.12160.003-0.0580.0055-0.14120.09310.0121-0.03540.0651-0.0070.11987.22655.74484.164
200.62591.4567-0.69413.4744-1.13463.5312-0.07510.0340.3179-0.20110.24490.86860.0484-0.4693-0.16980.11030.1049-0.09930.13760.04140.2886-4.24858.23976.66
212.11430.5164-0.57237.1332-1.45630.4023-0.1201-0.04230.0175-0.11790.0139-0.0642-0.02730.06230.10620.14030.0529-0.03810.08250.00680.11998.87159.6175.977
221.72860.36240.1762.19380.42973.54710.04910.2525-0.085-0.1689-0.0332-0.08450.19390.3933-0.01590.04930.0971-0.01210.2458-0.08170.0281-3.19150.602-6.428
232.943-0.19972.13761.0901-0.46325.89370.03720.36080.2031-0.1068-0.0196-0.0051-0.40270.3724-0.01760.0597-0.014-0.00270.12470.0243-0.0135-3.39763.96-5.419
242.07940.7843-0.77741.01320.45964.35360.02210.16730.303-0.05690.077-0.0102-0.7492-0.2695-0.09920.080.0423-0.03990.0839-0.01030.0187-13.68466.3046.633
253.4223-0.2903-0.18720.9471-0.38963.3732-0.06350.04190.1173-0.10490.03670.137-0.4131-0.17430.02670.08970.0443-0.04160.0919-0.00520.0155-16.12665.0733.76
262.0962-0.37010.23663.8272-1.123.80870.22370.2780.058-0.1742-0.1926-0.20530.08710.4203-0.03110.02470.01710.04280.26780.0290.021543.396104.8925.818
271.5230.21250.17291.52660.29393.04910.10490.25490.1686-0.0134-0.0655-0.0762-0.3384-0.0399-0.03940.0734-0.00210.04370.16390.07270.071435.599112.59628.433
281.5932-0.2947-0.06161.9026-0.59073.26830.1563-0.00930.15530.1391-0.0505-0.0173-0.2429-0.2962-0.10580.0573-0.04080.01240.12350.01720.043727.407108.0842.725
292.70740.33990.32891.43550.03631.85890.18780.00970.20310.0595-0.0990.1041-0.1492-0.2381-0.08880.08450.0060.01240.10190.0380.044524.807108.29638.342
300.4974-0.3217-1.16824.476-1.8145.0721-0.0109-0.06910.06020.38510.0672-0.3157-0.00880.4643-0.05620.04630.0434-0.07030.0993-0.05340.11166.56987.71575.826
310.5831-0.36960.05182.50190.75443.01870.0071-0.0280.10470.04930.0432-0.14290.05370.1401-0.05030.0680.019-0.00130.0546-0.02490.11050.26989.670.929
326.0699-0.3231.25894.16260.19311.80380.22260.63420.0836-1.1895-0.26290.5217-0.46690.04730.04030.33020.1251-0.10030.0801-0.04120.0794-7.893.25453.361
330.0866-0.45390.19535.40681.19832.07270.10060.0544-0.1019-0.3961-0.19370.90160.2342-0.35840.09310.07170.0347-0.08780.0922-0.05270.2191-13.87983.11559.823
343.959-0.3814-0.0845.96380.0251.91060.19460.21210.0937-0.163-0.17960.5101-0.0567-0.2343-0.0150.08740.0428-0.01470.0856-0.02010.1057-9.80287.91463.249
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
1X-RAY DIFFRACTION1AA4 - 616 - 63
2X-RAY DIFFRACTION2AA62 - 12464 - 126
3X-RAY DIFFRACTION3AA125 - 217127 - 219
4X-RAY DIFFRACTION4BB2 - 644 - 66
5X-RAY DIFFRACTION5BB65 - 10267 - 104
6X-RAY DIFFRACTION6BB103 - 124105 - 126
7X-RAY DIFFRACTION7BB125 - 169127 - 171
8X-RAY DIFFRACTION8BB170 - 215172 - 217
9X-RAY DIFFRACTION9CC4 - 446 - 46
10X-RAY DIFFRACTION10CC45 - 9147 - 93
11X-RAY DIFFRACTION11CC92 - 14894 - 150
12X-RAY DIFFRACTION12CC149 - 191151 - 193
13X-RAY DIFFRACTION13CC192 - 216194 - 218
14X-RAY DIFFRACTION14DD4 - 486 - 50
15X-RAY DIFFRACTION15DD49 - 12451 - 126
16X-RAY DIFFRACTION16DD125 - 216127 - 218
17X-RAY DIFFRACTION17EE3 - 375 - 39
18X-RAY DIFFRACTION18EE38 - 10640 - 108
19X-RAY DIFFRACTION19EE107 - 162109 - 164
20X-RAY DIFFRACTION20EE163 - 199165 - 201
21X-RAY DIFFRACTION21EE200 - 216202 - 218
22X-RAY DIFFRACTION22FF2 - 764 - 78
23X-RAY DIFFRACTION23FF77 - 12379 - 125
24X-RAY DIFFRACTION24FF124 - 175126 - 177
25X-RAY DIFFRACTION25FF176 - 216178 - 218
26X-RAY DIFFRACTION26GG4 - 626 - 64
27X-RAY DIFFRACTION27GG63 - 12365 - 125
28X-RAY DIFFRACTION28GG124 - 171126 - 173
29X-RAY DIFFRACTION29GG172 - 217174 - 219
30X-RAY DIFFRACTION30HH4 - 446 - 46
31X-RAY DIFFRACTION31HH45 - 11747 - 119
32X-RAY DIFFRACTION32HH118 - 141120 - 143
33X-RAY DIFFRACTION33HH142 - 186144 - 188
34X-RAY DIFFRACTION34HH187 - 217189 - 219

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