1QO2 | pdb_00001qo2

Crystal structure of N-((5'-phosphoribosyl)-formimino)-5-aminoimidazol-4-carboxamid ribonucleotid isomerase (EC 3.1.3.15, HisA)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.6SEE THOMA ET AL. (1999) FEBS LETTERS 454, 1-6., pH 5.60
Crystal Properties
Matthews coefficientSolvent content
1.8231.86

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 46.78α = 90
b = 73.16β = 97.42
c = 62.7γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCHRHODIUM COATED PRE-MIRROR FOCUSSING MIRROR1998-06-15MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE BW7A0.97893, 0.97929, 0.98089EMBL/DESY, HAMBURGBW7A

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
11.8539.84197.40.041173.513493227.24
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.851.8891.90.2692.531.95

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-Work (Depositor)R-Free (Depositor)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMADTHROUGHOUT1.85834472170797.40.1880.1880.246RANDOM20.81
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]
-2.878-3.6465.037-2.159
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d23.31
c_scangle_it1.987
c_mcangle_it1.293
c_scbond_it1.282
c_angle_deg1.28
c_mcbond_it0.788
c_improper_angle_d0.649
c_bond_d0.0047
c_bond_d_na
c_bond_d_prot
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d23.31
c_scangle_it1.987
c_mcangle_it1.293
c_scbond_it1.282
c_angle_deg1.28
c_mcbond_it0.788
c_improper_angle_d0.649
c_bond_d0.0047
c_bond_d_na
c_bond_d_prot
c_angle_d
c_angle_d_na
c_angle_d_prot
c_angle_deg_na
c_angle_deg_prot
c_dihedral_angle_d_na
c_dihedral_angle_d_prot
c_improper_angle_d_na
c_improper_angle_d_prot
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3798
Nucleic Acid Atoms
Solvent Atoms547
Heterogen Atoms

Software

Software
Software NamePurpose
CNSrefinement
DENZOdata reduction
SCALEPACKdata scaling
CNSphasing
SHARPphasing
SOLVEphasing