1F76

ESCHERICHIA COLI DIHYDROOROTATE DEHYDROGENASE


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP3.52983.3 to 3.7 M Na-formate, 0.1 M Na-acetate, 25 mM b-OG, 12-15 mg/ml protein, pH 3.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
3.5765.5

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 119.7α = 90
b = 119.7β = 90
c = 295.97γ = 90
Symmetry
Space GroupP 41 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray108IMAGE PLATEMARRESEARCH1999-06-25MMULTIPLE ANOMALOUS DIFFRACTION
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE BM30AESRFBM30A

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
12.550980.08516.18.27558392096734.2
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)
12.52.5484.60.3343137

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMADTHROUGHOUT2.5207391673916746098.40.1770.217RANDOM32.2
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]
RMS Deviations
KeyRefinement Restraint Deviation
o_dihedral_angle_d22.4
o_scangle_it3.26
o_scbond_it2.38
o_mcangle_it2.14
o_mcbond_it1.35
o_angle_deg1.3
o_improper_angle_d0.95
o_bond_d0.006
o_bond_d_na
o_bond_d_prot
RMS Deviations
KeyRefinement Restraint Deviation
o_dihedral_angle_d22.4
o_scangle_it3.26
o_scbond_it2.38
o_mcangle_it2.14
o_mcbond_it1.35
o_angle_deg1.3
o_improper_angle_d0.95
o_bond_d0.006
o_bond_d_na
o_bond_d_prot
o_angle_d
o_angle_d_na
o_angle_d_prot
o_angle_deg_na
o_angle_deg_prot
o_dihedral_angle_d_na
o_dihedral_angle_d_prot
o_improper_angle_d_na
o_improper_angle_d_prot
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms10344
Nucleic Acid Atoms
Solvent Atoms1043
Heterogen Atoms181

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
SOLVEphasing
CNSrefinement