2C43

STRUCTURE OF AMINOADIPATE-SEMIALDEHYDE DEHYDROGENASE- PHOSPHOPANTETHEINYL TRANSFERASE IN COMPLEX WITH COENZYME A


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
110% PEG6K 2.0 M NACL
Crystal Properties
Matthews coefficientSolvent content
2.142

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 65.589α = 90
b = 68.957β = 90
c = 70.745γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU IMAGE PLATE2005-08-29MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU

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
11.9332.7980.30.0816.535.0419791
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)
11.932.0229.20.243.590.69

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMIRTHROUGHOUTPDB ENTRY 2BYD1.9349.3918745101480.40.1620.1580.219RANDOM14.63
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]
0.790.65-1.44
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.837
r_dihedral_angle_4_deg14.676
r_dihedral_angle_3_deg14.169
r_scangle_it9.332
r_scbond_it7.578
r_dihedral_angle_1_deg6.644
r_mcangle_it4.963
r_mcbond_it3.984
r_angle_refined_deg1.665
r_angle_other_deg0.851
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.837
r_dihedral_angle_4_deg14.676
r_dihedral_angle_3_deg14.169
r_scangle_it9.332
r_scbond_it7.578
r_dihedral_angle_1_deg6.644
r_mcangle_it4.963
r_mcbond_it3.984
r_angle_refined_deg1.665
r_angle_other_deg0.851
r_symmetry_vdw_other0.257
r_nbd_refined0.218
r_symmetry_hbond_refined0.2
r_nbtor_refined0.194
r_symmetry_vdw_refined0.193
r_nbd_other0.189
r_xyhbond_nbd_refined0.175
r_chiral_restr0.094
r_nbtor_other0.088
r_bond_refined_d0.017
r_gen_planes_refined0.006
r_bond_other_d0.001
r_gen_planes_other0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2271
Nucleic Acid Atoms
Solvent Atoms180
Heterogen Atoms50

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XDSdata scaling
PHASERphasing