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Entry
Database: PDB / ID: 4rnl
TitleThe crystal structure of a possible galactose mutarotase from Streptomyces platensis subsp. rosaceus
Componentspossible galactose mutarotase
KeywordsSTRUCTURAL GENOMICS / UNKNOWN FUNCTION / PSI-Biology / MCSG / Enzyme Discovery for Natural Product Biosynthesis / NatPro / Midwest Center for Structural Genomics
Function / homology
Function and homology information


hexose metabolic process / aldose 1-epimerase / aldose 1-epimerase activity / carbohydrate binding
Similarity search - Function
Aldose 1-epimerase / Aldose 1-/Glucose-6-phosphate 1-epimerase / Aldose 1-epimerase / Beta-galactosidase; Chain A, domain 5 - #10 / Glycoside hydrolase-type carbohydrate-binding / Beta-galactosidase; Chain A, domain 5 / Galactose mutarotase-like domain superfamily / Distorted Sandwich / Mainly Beta
Similarity search - Domain/homology
PHOSPHATE ION / Aldose 1-epimerase
Similarity search - Component
Biological speciesStreptomyces platensis subsp. rosaceus (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / SAD / Resolution: 1.8 Å
AuthorsTan, K. / Li, H. / Endres, M. / Phillips Jr., G.N. / Joachimiak, A. / Midwest Center for Structural Genomics (MCSG) / Enzyme Discovery for Natural Product Biosynthesis (NatPro)
CitationJournal: To be Published
Title: The crystal structure of a possible galactose mutarotase from Streptomyces platensis subsp. rosaceus
Authors: Tan, K. / Li, H. / Endres, M. / Phillips Jr., G.N. / Joachimiak, A.
History
DepositionOct 24, 2014Deposition site: RCSB / Processing site: RCSB
Revision 1.0Nov 26, 2014Provider: repository / Type: Initial release
Revision 1.1Nov 22, 2017Group: Refinement description / Category: software

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: possible galactose mutarotase
B: possible galactose mutarotase
C: possible galactose mutarotase
D: possible galactose mutarotase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)146,07121
Polymers144,4744
Non-polymers1,59717
Water24,5901365
1
A: possible galactose mutarotase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)36,5886
Polymers36,1181
Non-polymers4695
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
2
B: possible galactose mutarotase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)36,5886
Polymers36,1181
Non-polymers4695
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
3
C: possible galactose mutarotase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)36,4014
Polymers36,1181
Non-polymers2823
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
4
D: possible galactose mutarotase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)36,4955
Polymers36,1181
Non-polymers3774
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
Unit cell
Length a, b, c (Å)47.425, 115.800, 261.345
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121

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Components

#1: Protein
possible galactose mutarotase


Mass: 36118.477 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Streptomyces platensis subsp. rosaceus (bacteria)
Plasmid: pMCSG68 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21-Gold(DE3) / References: UniProt: A0A0B4J187*PLUS
#2: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol


Mass: 92.094 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C3H8O3
#3: Chemical
ChemComp-PO4 / PHOSPHATE ION / Phosphate


Mass: 94.971 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: PO4
#4: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 1365 / 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: 50.47 %
Crystal growTemperature: 289 K / Method: vapor diffusion, sitting drop / pH: 4.5
Details: 1M Ammonium phospahte Dibasic, 0.1M Sodium acetate: acetate acid, pH 4.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.97915 Å
DetectorType: ADSC QUANTUM 315r / Detector: CCD / Date: Aug 25, 2014 / Details: mirror
RadiationMonochromator: Si 111 crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97915 Å / Relative weight: 1
ReflectionResolution: 1.8→43.5 Å / Num. all: 133608 / Num. obs: 135006 / % possible obs: 99.9 % / Observed criterion σ(F): 0 / Observed criterion σ(I): -5 / Redundancy: 7 % / Biso Wilson estimate: 15.339 Å2 / Rmerge(I) obs: 0.137 / Net I/σ(I): 16.6
Reflection shellResolution: 1.8→1.83 Å / Redundancy: 5.5 % / Rmerge(I) obs: 0.765 / Mean I/σ(I) obs: 2.52 / % possible all: 99.4

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Processing

Software
NameVersionClassification
SBC-Collectdata collection
SHELXDBuilder/HKL3000phasing
MLPHAREBuilder/HKL3000phasing
DMBuilder/HKL3000model building
DENZOBuilder/HKL3000data reduction
SCALEPACKBuilder/HKL3000data scaling
PHENIX(phenix.refine: 1.8.2_1309)refinement
HKL-3000data reduction
HKL-3000data scaling
DMBuilder/HKL3000phasing
RefinementMethod to determine structure: SAD / Resolution: 1.8→43.333 Å / SU ML: 0.18 / σ(F): 1.34 / Phase error: 18.53 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.1919 6733 4.99 %
Rwork0.1543 --
obs0.1561 134894 98.36 %
all-135006 -
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 1.8→43.333 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms10086 0 91 1365 11542
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00610655
X-RAY DIFFRACTIONf_angle_d1.06414565
X-RAY DIFFRACTIONf_dihedral_angle_d11.7843826
X-RAY DIFFRACTIONf_chiral_restr0.0741580
X-RAY DIFFRACTIONf_plane_restr0.0051975
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.8-1.80910.30021900.25453324X-RAY DIFFRACTION77
1.8091-1.83040.28542470.22384192X-RAY DIFFRACTION98
1.8304-1.85270.25762060.21244196X-RAY DIFFRACTION98
1.8527-1.87620.24662290.19944247X-RAY DIFFRACTION99
1.8762-1.90090.22642290.1844276X-RAY DIFFRACTION98
1.9009-1.92690.22272230.17974180X-RAY DIFFRACTION99
1.9269-1.95450.23012080.17294281X-RAY DIFFRACTION99
1.9545-1.98360.21522200.17334300X-RAY DIFFRACTION99
1.9836-2.01460.24392210.17014181X-RAY DIFFRACTION99
2.0146-2.04770.2012100.16344298X-RAY DIFFRACTION99
2.0477-2.0830.22372030.15924280X-RAY DIFFRACTION99
2.083-2.12080.20772340.15934235X-RAY DIFFRACTION99
2.1208-2.16160.20152340.15264285X-RAY DIFFRACTION99
2.1616-2.20570.18132140.15434221X-RAY DIFFRACTION99
2.2057-2.25370.20812180.15424325X-RAY DIFFRACTION99
2.2537-2.30610.1952020.15474260X-RAY DIFFRACTION99
2.3061-2.36380.20562560.15234319X-RAY DIFFRACTION99
2.3638-2.42770.2062090.1544248X-RAY DIFFRACTION99
2.4277-2.49910.22042290.16424359X-RAY DIFFRACTION99
2.4991-2.57980.22672100.16264269X-RAY DIFFRACTION99
2.5798-2.6720.20362430.15324292X-RAY DIFFRACTION99
2.672-2.77890.19072300.15654369X-RAY DIFFRACTION99
2.7789-2.90540.16962380.15734269X-RAY DIFFRACTION100
2.9054-3.05850.21822540.16264346X-RAY DIFFRACTION100
3.0585-3.25010.18672360.15374341X-RAY DIFFRACTION100
3.2501-3.50090.18922180.14624403X-RAY DIFFRACTION100
3.5009-3.85310.17352170.13594422X-RAY DIFFRACTION100
3.8531-4.41010.13022310.12114414X-RAY DIFFRACTION99
4.4101-5.55450.12472370.11994442X-RAY DIFFRACTION99
5.5545-43.34580.18452370.15984587X-RAY DIFFRACTION97
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)
12.2271-1.0421-1.38275.50343.69935.240.0514-0.0564-0.13940.0704-0.12370.34560.034-0.36640.06290.0942-0.0039-0.02130.13620.05370.17829.292729.3982180.4024
21.5529-0.923-0.18012.819-0.18071.26120.08090.0582-0.0747-0.1820.04420.3722-0.0174-0.0832-0.06650.1182-0.0152-0.02180.11670.03210.147931.173437.3294171.8118
34.89770.297-0.91421.03630.74050.91450.0049-0.0713-0.0989-0.05350.0851-0.24270.04830.0388-0.13980.12630.00550.00390.0950.01160.169956.518128.1902168.734
46.00540.8164-1.15562.01840.69381.98550.06210.2721-0.1078-0.22980.012-0.06790.0258-0.0139-0.02760.14870.0172-0.00870.0554-0.01140.115649.893426.5309165.3614
54.575-2.4363-2.59612.51691.49832.2335-0.0835-0.1751-0.30290.09050.05230.01590.16770.02810.06060.13540.0059-0.02490.08640.03680.147845.115124.2683181.2504
60.61890.0898-0.01960.9276-0.15790.42040.002-0.0192-0.00660.0307-0.0194-0.0778-0.02250.02750.01420.10220.003-0.00420.07760.01970.087450.738244.6226172.7986
77.3336-2.50320.53613.5253-0.52210.4204-0.07180.01640.26250.03960.07860.083-0.1107-0.04220.02180.129-0.00190.00670.06620.01680.085840.158850.778177.541
81.34330.10480.14730.77280.07340.2392-0.00940.0663-0.0607-0.01910.0175-0.0779-0.01120.0304-0.01380.11230.00210.00180.08920.02030.097948.091938.9728172.286
92.8643-1.07760.58644.0122-3.07584.80010.0333-0.10740.00650.03090.10120.2552-0.1175-0.3677-0.13090.14910.0058-0.00250.2261-0.02440.137521.701672.1324251.0425
101.8023-0.0570.59720.6797-0.25411.54190.0532-0.3408-0.10790.0388-0.01-0.04510.0084-0.0573-0.04990.1524-0.01440.00860.17240.01490.127735.830661.0492250.2739
115.065-1.97942.09651.8027-0.92472.0339-0.0916-0.48420.25570.14440.0512-0.061-0.21230.09180.04180.1831-0.03070.00580.2752-0.0360.138736.529274.4153255.9984
121.3854-0.04730.27640.50420.25631.00660.0039-0.0405-0.0181-0.04450.0204-0.0816-0.03850.1245-0.03890.1306-0.01240.0090.11150.00720.140341.960162.7516236.9906
136.2665-0.66092.46770.38650.66393.61780.03990.1884-0.2764-0.10110.014-0.05040.00290.0089-0.03990.152-0.00670.01140.09490.01780.130531.353666.6161230.4313
142.60040.3030.0540.5205-0.22640.78290.0004-0.1833-0.0637-0.00720.0067-0.0089-0.00030.00440.00530.1348-0.00730.00870.11710.0050.117439.484563.271242.7566
153.46841.4248-2.03746.5489-5.44416.7463-0.0248-0.0538-0.1068-0.0391-0.1213-0.08030.17630.29290.22220.12320.03640.00240.1465-0.00290.103153.453924.176205.2543
161.96740.9827-0.4523.98320.13641.74870.0411-0.09720.1628-0.04210.039-0.1907-0.10950.2147-0.03530.08650.01120.00640.12820.00760.111153.320636.0182210.735
175.6530.1384-0.01460.7673-0.1910.4095-0.0075-0.20150.04120.1355-0.0187-0.01850.06570.09230.03440.14210.0017-0.00490.1239-0.00040.0939.185626.5099218.3396
184.192-0.2703-1.65771.3613-1.00351.68430.015-0.0917-0.15470.05870.06560.2045-0.0098-0.0178-0.05290.13290.0004-0.00660.0752-0.00040.120927.892522.0095218.6307
194.61932.0548-2.18931.8177-1.20381.6442-0.09780.2666-0.1624-0.1625-0.002-0.02840.0984-0.02560.12310.14750.0071-0.01340.126-0.01340.107138.03722.6169203.2116
200.75340.1559-0.16160.760.15810.3440.02540.01010.1125-0.0135-0.00290.0536-0.0738-0.0121-0.02030.11760.0080.00530.09950.00410.114832.728541.4052215.1732
218.36282.95031.38183.04221.13110.9245-0.0052-0.13560.3517-0.0458-0.0035-0.0442-0.12570.00320.00260.1458-0.00570.03330.10290.01120.144543.290848.1448211.2424
221.90580.1496-0.01490.6453-0.09020.260.0261-0.14470.04990.03390.00740.0335-0.01430.0032-0.04130.13120.0050.00750.1141-0.00540.105335.196835.7493214.5382
232.66550.1542-0.73617.8036-4.72496.0750.076-0.37260.14930.27420.07950.3851-0.15-0.3463-0.11970.15420.02240.01640.2615-0.08420.115132.704420.4708256.5039
241.380.07921.13641.46810.87345.7983-0.0482-0.13640.1149-0.0656-0.04620.1571-0.2535-0.44180.05920.10110.0167-0.00110.142-0.02350.102532.23415.3326242.6262
254.2403-0.31630.00680.4546-0.30220.91810.035-0.288-0.20450.0215-0.0429-0.04370.04550.06210.00390.1505-0.0011-0.00370.1685-0.00080.080853.41549.2711256.0588
263.7064-1.32431.54811.7093-0.10882.4448-0.1802-0.33990.26860.08580.0766-0.0118-0.3065-0.04280.16390.168-0.0079-0.00720.1794-0.06810.106647.705324.2509255.6404
271.110.0830.44330.45060.28180.8984-0.00940.0096-0.0201-0.02080.0417-0.0569-0.02030.1271-0.02970.11890.00110.00330.1145-0.03010.090653.140510.5257238.136
283.24322.54182.97072.10972.15443.1534-0.10110.2274-0.1186-0.11090.1497-0.109-0.07080.0887-0.01520.13020.0107-0.01180.1122-0.0130.09942.73213.8944231.0819
291.66050.07660.28450.0675-0.02920.5707-0.0292-0.0805-0.0539-0.01770.0139-0.0068-0.01010.05090.01870.12660.006-0.00020.1093-0.02670.08250.797211.8179243.725
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 0 through 36 )
2X-RAY DIFFRACTION2chain 'A' and (resid 37 through 73 )
3X-RAY DIFFRACTION3chain 'A' and (resid 74 through 99 )
4X-RAY DIFFRACTION4chain 'A' and (resid 100 through 121 )
5X-RAY DIFFRACTION5chain 'A' and (resid 122 through 156 )
6X-RAY DIFFRACTION6chain 'A' and (resid 157 through 252 )
7X-RAY DIFFRACTION7chain 'A' and (resid 253 through 271 )
8X-RAY DIFFRACTION8chain 'A' and (resid 272 through 340 )
9X-RAY DIFFRACTION9chain 'B' and (resid -1 through 41 )
10X-RAY DIFFRACTION10chain 'B' and (resid 42 through 121 )
11X-RAY DIFFRACTION11chain 'B' and (resid 122 through 156 )
12X-RAY DIFFRACTION12chain 'B' and (resid 157 through 252 )
13X-RAY DIFFRACTION13chain 'B' and (resid 253 through 271 )
14X-RAY DIFFRACTION14chain 'B' and (resid 272 through 340 )
15X-RAY DIFFRACTION15chain 'C' and (resid 0 through 25 )
16X-RAY DIFFRACTION16chain 'C' and (resid 26 through 63 )
17X-RAY DIFFRACTION17chain 'C' and (resid 64 through 86 )
18X-RAY DIFFRACTION18chain 'C' and (resid 87 through 121 )
19X-RAY DIFFRACTION19chain 'C' and (resid 122 through 156 )
20X-RAY DIFFRACTION20chain 'C' and (resid 157 through 252 )
21X-RAY DIFFRACTION21chain 'C' and (resid 253 through 271 )
22X-RAY DIFFRACTION22chain 'C' and (resid 272 through 340 )
23X-RAY DIFFRACTION23chain 'D' and (resid 2 through 25 )
24X-RAY DIFFRACTION24chain 'D' and (resid 26 through 63 )
25X-RAY DIFFRACTION25chain 'D' and (resid 64 through 121 )
26X-RAY DIFFRACTION26chain 'D' and (resid 122 through 156 )
27X-RAY DIFFRACTION27chain 'D' and (resid 157 through 252 )
28X-RAY DIFFRACTION28chain 'D' and (resid 253 through 271 )
29X-RAY DIFFRACTION29chain 'D' and (resid 272 through 340 )

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