Experiment: 2V9C

 2V9C

X-ray Crystallographic Structure of a Pseudomonas aeruginosa Azoreductase in Complex with Methyl Red.


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1V4BPDB ENTRIES 1V4B AND 1T5B
experimental modelPDB 1T5BPDB ENTRIES 1V4B AND 1T5B

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.51.6 M AMMONIUM SULFATE, 0.1 M HEPES, PH 7.5.
Crystal Properties
Matthews coefficientSolvent content
2.2745.4

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 82.55α = 90
b = 82.55β = 90
c = 108.65γ = 120
Symmetry
Space GroupP 31 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2007-04-25MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID29ESRFID29

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Net I Over Average Sigma (I)RedundancyNumber Reflections (All)Number Reflections (Observed)Observed Criterion Sigma (F)Observed Criterion Sigma (I)B (Isotropic) From Wilson Plot
12.183497.40.069.73.5206811.6
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.182.388.80.461.62.3

Refinement

Statistics
Diffraction IDStructure Solution MethodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTPDB ENTRIES 1V4B AND 1T5B2.183438938209994.90.1940.242
Temperature Factor Modeling
Anisotropic B[1][1]Anisotropic B[1][2]Anisotropic B[1][3]Anisotropic B[2][2]Anisotropic B[2][3]Anisotropic B[3][3]
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3048
Nucleic Acid Atoms
Solvent Atoms171
Heterogen Atoms120

Software

Software
Software NamePurpose
PHENIXrefinement
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing