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Open data
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Basic information
Entry | Database: PDB / ID: 4ay4 | ||||||
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Title | crystal structure of Bacillus anthracis PurE | ||||||
![]() | N5-CARBOXYAMINOIMIDAZOLE RIBONUCLEOTIDE MUTASE | ||||||
![]() | LYASE / ISOMERASE | ||||||
Function / homology | ![]() 5-(carboxyamino)imidazole ribonucleotide mutase / 5-(carboxyamino)imidazole ribonucleotide mutase activity / 'de novo' IMP biosynthetic process / lyase activity Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Oliete, R. / Pous, J. / Rodriguez-Puente, S. / Abad-Zapatero, C. / Guasch, A. | ||||||
![]() | ![]() Title: Elastic and Inelastic Diffraction Changes Upon Variation of the Relative Humidity Environment of Pure Crystals Authors: Oliete, R. / Pous, J. / Rodriguez-Puente, S. / Abad-Zapatero, C. / Guasch, A. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 248.2 KB | Display | ![]() |
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PDB format | ![]() | 201.3 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 455.3 KB | Display | ![]() |
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Full document | ![]() | 456.1 KB | Display | |
Data in XML | ![]() | 27 KB | Display | |
Data in CIF | ![]() | 38.9 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 4ay3C ![]() 4b4kC ![]() 1xmpS S: Starting model for refinement C: citing same article ( |
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Similar structure data |
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Links
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Assembly
Deposited unit | ![]()
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Unit cell |
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Noncrystallographic symmetry (NCS) | NCS domain:
NCS domain segments: Beg auth comp-ID: LYS / Beg label comp-ID: LYS / Refine code: 1
NCS ensembles :
NCS oper:
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Components
#1: Protein | Mass: 19232.014 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() References: UniProt: Q81ZH8, UniProt: A0A6L7HA71*PLUS, phosphoribosylaminoimidazole carboxylase, 5-(carboxyamino)imidazole ribonucleotide mutase #2: Chemical | ChemComp-ACT / #3: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 1.92 Å3/Da / Density % sol: 35.9 % / Description: NONE |
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Crystal grow | pH: 8.5 Details: PROTEIN WAS CRYSTALLIZED FROM 0.1M TRIS PH8.5, 0.3M SODIUM ACETATE, 15% PEG 4K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC CCD / Detector: CCD / Date: Dec 12, 2008 / Details: TOROIDAL MIRRORS |
Radiation | Monochromator: DIAMOND (111), GE(220) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.933 Å / Relative weight: 1 |
Reflection | Resolution: 2→50 Å / Num. obs: 42925 / % possible obs: 96.6 % / Observed criterion σ(I): -3 / Redundancy: 8.1 % / Rmerge(I) obs: 0.07 / Net I/σ(I): 32.66 |
Reflection shell | Resolution: 2→2.07 Å / Redundancy: 6 % / Rmerge(I) obs: 0.29 / Mean I/σ(I) obs: 5.82 / % possible all: 94.1 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB ENTRY 1XMP Resolution: 2→43.93 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.953 / SU B: 5.778 / SU ML: 0.083 / Cross valid method: THROUGHOUT / ESU R: 0.161 / ESU R Free: 0.135 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES WITH TLS ADDED.
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 25.877 Å2
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Refinement step | Cycle: LAST / Resolution: 2→43.93 Å
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Refine LS restraints |
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