2GPS

Crystal Structure of the Biotin Carboxylase Subunit, E23R mutant, of Acetyl-CoA Carboxylase from Escherichia coli.


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION8.52940.1 M magnesium formate, 14% (w/v) PEG3350, 8% (v/v) glycerol, and 20 mM calcium chloride, pH 8.5, VAPOR DIFFUSION, temperature 294K
Crystal Properties
Matthews coefficientSolvent content
2.4950.7

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 62.926α = 90
b = 92.619β = 98.84
c = 86.598γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42005-07-14MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X4A0.97924NSLSX4A

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
12.83097.70.06416.150332424923691-3-3
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)
12.82.990.70.33.1312.6

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1DV12.8302281321174163993.670.205510.20130.25979RANDOM45.208
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]
-3.26-0.064.55-1.31
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.957
r_dihedral_angle_4_deg19.201
r_dihedral_angle_3_deg18.409
r_dihedral_angle_1_deg5.629
r_scangle_it2.389
r_angle_refined_deg1.468
r_scbond_it1.437
r_mcangle_it1.196
r_mcbond_it0.679
r_symmetry_hbond_refined0.359
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.957
r_dihedral_angle_4_deg19.201
r_dihedral_angle_3_deg18.409
r_dihedral_angle_1_deg5.629
r_scangle_it2.389
r_angle_refined_deg1.468
r_scbond_it1.437
r_mcangle_it1.196
r_mcbond_it0.679
r_symmetry_hbond_refined0.359
r_nbtor_refined0.315
r_symmetry_vdw_refined0.306
r_nbd_refined0.245
r_xyhbond_nbd_refined0.158
r_chiral_restr0.094
r_bond_refined_d0.013
r_gen_planes_refined0.004
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6896
Nucleic Acid Atoms
Solvent Atoms67
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
COMOphasing