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- PDB-3tyx: Crystal structure of the F177S mutant of mycrocine immunity prote... -

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Basic information

Entry
Database: PDB / ID: 3tyx
TitleCrystal structure of the F177S mutant of mycrocine immunity protein (MccF) with AMP
ComponentsMicrocin immunity protein MccF
KeywordsIMMUNE SYSTEM / CSGID / Structural Genomics / Center for Structural Genomics of Infectious Diseases / MccF-like / AMP
Function / homology
Function and homology information


hydrolase activity / nucleotide binding
Similarity search - Function
Murein tetrapeptidase LD-carboxypeptidase, N-terminal domain / LD-carboxypeptidase A C-terminal domain-like / Peptidase family S66 / LD-carboxypeptidase A, C-terminal domain superfamily / Murein tetrapeptide carboxypeptidase, N-terminal / LD-carboxypeptidase, N-terminal / LD-carboxypeptidase, C-terminal / LD-carboxypeptidase N-terminal domain / LD-carboxypeptidase C-terminal domain / Glucose Oxidase; domain 1 ...Murein tetrapeptidase LD-carboxypeptidase, N-terminal domain / LD-carboxypeptidase A C-terminal domain-like / Peptidase family S66 / LD-carboxypeptidase A, C-terminal domain superfamily / Murein tetrapeptide carboxypeptidase, N-terminal / LD-carboxypeptidase, N-terminal / LD-carboxypeptidase, C-terminal / LD-carboxypeptidase N-terminal domain / LD-carboxypeptidase C-terminal domain / Glucose Oxidase; domain 1 / Class I glutamine amidotransferase-like / 3-Layer(bba) Sandwich / Rossmann fold / 3-Layer(aba) Sandwich / Alpha Beta
Similarity search - Domain/homology
ADENOSINE MONOPHOSPHATE / Microcin immunity protein MccF / Microcin immunity protein MccF
Similarity search - Component
Biological speciesBacillus anthracis (anthrax bacterium)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.04 Å
AuthorsNocek, B. / Gu, M. / Zhou, M. / Anderson, W.F. / Joachimiak, A. / Center for Structural Genomics of Infectious Diseases (CSGID)
CitationJournal: J.Mol.Biol. / Year: 2012
Title: Structural and Functional Characterization of Microcin C Resistance Peptidase MccF from Bacillus anthracis.
Authors: Nocek, B. / Tikhonov, A. / Babnigg, G. / Gu, M. / Zhou, M. / Makarova, K.S. / Vondenhoff, G. / Aerschot, A.V. / Kwon, K. / Anderson, W.F. / Severinov, K. / Joachimiak, A.
History
DepositionSep 26, 2011Deposition site: RCSB / Processing site: RCSB
Revision 1.0Dec 28, 2011Provider: repository / Type: Initial release
Revision 1.1May 2, 2012Group: Database references
Revision 1.2Jul 25, 2012Group: Database references
Revision 1.3Sep 13, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / 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 / _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: Microcin immunity protein MccF
B: Microcin immunity protein MccF
hetero molecules


Theoretical massNumber of molelcules
Total (without water)76,6214
Polymers75,9262
Non-polymers6942
Water4,684260
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4640 Å2
ΔGint-12 kcal/mol
Surface area22570 Å2
MethodPISA
Unit cell
Length a, b, c (Å)118.230, 118.230, 54.839
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number78
Space group name H-MP43

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Components

#1: Protein Microcin immunity protein MccF


Mass: 37963.199 Da / Num. of mol.: 2 / Mutation: F177S
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Bacillus anthracis (anthrax bacterium) / Strain: Ames / Gene: BAS1809, BA_1949, GBAA_1949 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21DE3 / References: UniProt: Q81RT8, UniProt: A0A6L8PEJ7*PLUS
#2: Chemical ChemComp-AMP / ADENOSINE MONOPHOSPHATE / Adenosine monophosphate


Mass: 347.221 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C10H14N5O7P / Comment: AMP*YM
#3: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 260 / 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: 2.52 Å3/Da / Density % sol: 51.27 %
Crystal growTemperature: 291 K / Method: vapor diffusion, sitting drop / pH: 7
Details: 0.2 M potassium chloride, 20% Peg 3350, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 291K

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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: Apr 10, 2011 / Details: mirrors
RadiationMonochromator: double crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9794 Å / Relative weight: 1
ReflectionResolution: 2.05→40 Å / Num. all: 48175 / Num. obs: 47231 / % possible obs: 98.1 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2 / Redundancy: 3.9 % / Biso Wilson estimate: 47 Å2 / Rmerge(I) obs: 0.083 / Net I/σ(I): 18
Reflection shellResolution: 2.05→2.09 Å / % possible all: 87.8

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Processing

Software
NameVersionClassification
SBC-Collectdata collection
MOLREPphasing
REFMAC5.6.0117refinement
HKL-3000data reduction
HKL-3000data scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 3GJZ
Resolution: 2.04→40 Å / Cor.coef. Fo:Fc: 0.972 / Cor.coef. Fo:Fc free: 0.957 / SU B: 8.73 / SU ML: 0.122 / Cross valid method: THROUGHOUT / σ(F): 2 / σ(I): 2 / ESU R Free: 0.156 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.2098 2389 5.1 %RANDOM
Rwork0.16745 ---
all0.18 47208 --
obs0.16863 44824 97.59 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso mean: 39.501 Å2
Baniso -1Baniso -2Baniso -3
1--1.34 Å20 Å20 Å2
2---1.34 Å20 Å2
3---2.68 Å2
Refinement stepCycle: LAST / Resolution: 2.04→40 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms5278 0 46 260 5584
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0160.025505
X-RAY DIFFRACTIONr_bond_other_d0.0010.023737
X-RAY DIFFRACTIONr_angle_refined_deg1.8821.9767493
X-RAY DIFFRACTIONr_angle_other_deg1.02339148
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.5545677
X-RAY DIFFRACTIONr_dihedral_angle_2_deg36.88524.568243
X-RAY DIFFRACTIONr_dihedral_angle_3_deg14.05115923
X-RAY DIFFRACTIONr_dihedral_angle_4_deg21.8451523
X-RAY DIFFRACTIONr_chiral_restr0.1190.2817
X-RAY DIFFRACTIONr_gen_planes_refined0.0090.0216080
X-RAY DIFFRACTIONr_gen_planes_other0.0010.021105
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_scbond_it
X-RAY DIFFRACTIONr_scangle_it
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
LS refinement shellResolution: 2.043→2.096 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.301 136 -
Rwork0.245 2665 -
obs--81.42 %
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)
14.7627-6.7968-6.339916.947517.005717.18140.48480.52870.44041.2810.0688-0.66941.51330.1554-0.55360.5910.21190.06370.18960.05850.32539.684945.56441.0517
21.63633.35170.48237.1130.28892.79590.25810.0064-0.87420.3496-0.0012-1.61560.518-0.0163-0.25690.17790.0347-0.03390.1032-0.12460.9173-1.070330.6787-13.1695
33.07451.0539-1.04493.2830.15350.46540.05860.3594-0.5387-0.5036-0.1693-0.5665-0.0679-0.11740.11070.2440.14920.14180.2378-0.08680.30413.130732.2258-18.3629
40.81880.4505-0.54861.3850.52020.9845-0.2481-0.127-0.4103-0.05360.0276-0.19020.22520.1840.22050.08510.06950.10230.09240.02210.4384-2.966624.2818-4.7525
51.5695-0.1157-0.01860.0308-0.00280.01190.01810.0071-0.4794-0.0585-0.0135-0.01430.0160.024-0.00460.14960.03390.11070.12350.01750.2961-6.061332.2397-4.1064
65.60594.3828-4.22357.9637-2.59513.3018-0.1868-0.3577-0.23530.037-0.04550.02230.14660.32530.23230.05010.0369-0.00910.19040.16720.25973.488732.5126.0096
71.0647-0.18390.22460.30830.6121.8491-0.0222-0.0545-0.2493-0.050.0112-0.0373-0.02370.03260.0110.12680.01580.10550.15820.0380.3203-2.939839.717-5.5328
82.60421.61711.00551.02050.55580.7014-0.19010.2531-0.0239-0.10920.0871-0.0566-0.09860.28980.1030.1282-0.00550.13540.24310.04880.30572.756547.6628-17.0669
91.3095-0.0348-1.46586.6641-1.71392.10220.0917-0.04120.35930.01450.1777-0.4452-0.09290.0073-0.26940.0694-0.03870.020.2012-0.03230.22855.671557.0647-6.5251
100.8173-0.2492-0.59210.5589-0.30150.957-0.06570.2761-0.17670.0849-0.1576-0.0022-0.0377-0.02050.22330.1731-0.06290.06210.33770.00270.1729-10.426847.5351-24.1524
110.89720.0901-0.38471.2883-0.78450.6079-0.0435-0.1194-0.05190.04720.0038-0.0834-0.04530.03570.03970.1808-0.00210.03570.18540.01880.1688-12.29248.8610.8142
123.84053.95871.016312.57795.80932.93730.2891-1.1082-0.18870.7524-0.2322-0.1960.32820.2189-0.0570.1174-0.0243-0.00520.43040.0050.2576-9.732250.32710.3013
130.66140.3434-0.01380.223-0.17350.7046-0.00610.019-0.1211-0.00480.0022-0.03520.01750.01630.00390.18170.00890.02910.16940.02440.1806-20.197847.3429-0.7167
141.42020.5457-0.45240.2177-0.13530.4265-0.04720.12270.0407-0.03760.06650.0046-0.0713-0.0175-0.01930.18460.01560.03210.15540.02730.1651-18.469752.9492-7.052
153.738-2.31121.35223.754-1.64030.79060.0841-0.12290.0926-0.0094-0.1356-0.0841-0.02670.09720.05160.1554-0.0680.03340.25610.0150.1519-1.143956.3021-2.3365
1622.0347-6.3727.93511.8452-2.27563.3243-0.8243-0.56641.28160.24920.1451-0.3486-0.7234-0.50970.67920.7572-0.0193-0.06660.552-0.25960.319-48.513535.692719.7086
171.02140.3693-0.42760.3393-0.08290.5833-0.01590.1803-0.0533-0.0153-0.05990.0093-0.1153-0.15910.07590.13940.00530.01380.2015-0.02940.2159-50.587337.6097-0.4682
185.1014-1.0117-4.01030.34621.1994.2744-0.02630.55270.5183-0.0833-0.14840.1125-0.2366-0.54970.17480.12990.0639-0.06640.25680.0840.439-50.277146.27860.6993
191.6640.6296-0.61690.3507-0.08670.97980.03320.01190.09620.0318-0.06340.054-0.0975-0.01180.03020.16130.01030.01550.17250.01780.1611-39.581147.44955.9302
201.40670.76750.06370.58860.50461.3848-0.0521-0.1079-0.1273-0.012-0.1010.0017-0.025-0.00840.15310.1567-0.01560.04050.18850.03310.1984-39.624936.46039.5026
211.11970.45990.87590.3329-0.01132.1079-0.2588-0.0247-0.4553-0.1575-0.0082-0.2671-0.0754-0.08860.26690.1278-0.05080.14710.1271-0.07190.5871-49.792223.89932.599
222.3173-1.15971.44154.32150.27641.16640.0657-0.2934-0.4878-0.10510.2540.11160.011-0.1305-0.31970.1182-0.05180.05960.24080.10790.2881-50.016526.463715.8405
230.44880.41761.1465.33547.263310.73630.1723-0.1899-0.35840.0766-0.09690.22010.3568-0.4582-0.07540.1371-0.10710.04280.10480.0750.629-42.683117.942111.3528
246.1873-1.3868-2.27681.37410.9721.03890.15521.4425-1.1039-0.2835-0.4665-0.0341-0.1586-0.60520.31130.06880.05590.0730.3973-0.29310.4382-42.993121.1467-7.7373
251.24010.5439-0.47191.1071-0.26120.1884-0.055-0.2918-0.3599-0.028-0.1022-0.2275-0.00160.110.15720.1566-0.00420.03580.20080.10640.2656-26.635429.376411.1374
262.397-2.72081.2711.2313-10.920511.86590.28630.02170.00490.3759-0.472-0.129-0.65430.79950.18580.1775-0.0432-0.06520.41240.07480.2224-23.633.723118.4601
270.6832-0.0636-0.49690.30880.25920.5223-0.1626-0.0546-0.5034-0.0389-0.091-0.11210.0417-0.01910.25360.14730.00940.12250.1050.08860.4582-23.672226.0223.4231
282.5703-0.6825-1.6760.7762-0.02882.0671-0.2407-0.054-0.6904-0.0823-0.1293-0.23120.0943-0.27410.370.07890.11850.23320.27080.32230.699-19.088717.95035.315
292.7332-0.5621-0.07850.11680.02570.1227-0.0913-0.2167-0.67060.00390.04060.1318-0.1235-0.06240.05070.21270.010.05280.17090.06130.3516-36.710424.10959.0741
300.9535-0.3924-1.62843.90792.59153.76640.0792-0.5767-0.5603-0.0581-0.9339-0.0004-0.12610.37780.85470.0735-0.02810.04030.72310.41450.4308-37.566921.021718.693
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A-1 - 8
2X-RAY DIFFRACTION2A9 - 27
3X-RAY DIFFRACTION3A28 - 51
4X-RAY DIFFRACTION4A52 - 77
5X-RAY DIFFRACTION5A78 - 94
6X-RAY DIFFRACTION6A95 - 105
7X-RAY DIFFRACTION7A106 - 142
8X-RAY DIFFRACTION8A143 - 159
9X-RAY DIFFRACTION9A160 - 167
10X-RAY DIFFRACTION10A168 - 193
11X-RAY DIFFRACTION11A194 - 223
12X-RAY DIFFRACTION12A224 - 229
13X-RAY DIFFRACTION13A230 - 257
14X-RAY DIFFRACTION14A258 - 309
15X-RAY DIFFRACTION15A310 - 333
16X-RAY DIFFRACTION16B2 - 8
17X-RAY DIFFRACTION17B9 - 42
18X-RAY DIFFRACTION18B43 - 52
19X-RAY DIFFRACTION19B53 - 103
20X-RAY DIFFRACTION20B104 - 141
21X-RAY DIFFRACTION21B142 - 154
22X-RAY DIFFRACTION22B155 - 160
23X-RAY DIFFRACTION23B161 - 173
24X-RAY DIFFRACTION24B174 - 194
25X-RAY DIFFRACTION25B195 - 222
26X-RAY DIFFRACTION26B223 - 228
27X-RAY DIFFRACTION27B229 - 277
28X-RAY DIFFRACTION28B278 - 295
29X-RAY DIFFRACTION29B296 - 317
30X-RAY DIFFRACTION30B318 - 333

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