1T8K

Crystal Structure of apo acyl carrier protein from E. coli


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7300peg, zinc acetate, imidazole buffer, pH 7, VAPOR DIFFUSION, SITTING DROP, temperature 300K
Crystal Properties
Matthews coefficientSolvent content
240

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 27.51α = 90
b = 41.26β = 90
c = 62.48γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42000-10-01MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-20.98,1.28242,1.28295,1.21940ESRFID14-2

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
11.12083.90.06717.13.7468014680122
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)
1.11.1436.70.1992.63

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-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMADTHROUGHOUT1.1202356723567125683.870.133810.132940.14987RANDOM11.149
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]
-0.6-0.010.61
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free5.72
r_dihedral_angle_1_deg4.737
r_scangle_it4.212
r_sphericity_bonded3.66
r_scbond_it2.964
r_mcangle_it2.341
r_angle_refined_deg1.501
r_mcbond_it1.498
r_rigid_bond_restr1.404
r_xyhbond_nbd_refined0.359
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free5.72
r_dihedral_angle_1_deg4.737
r_scangle_it4.212
r_sphericity_bonded3.66
r_scbond_it2.964
r_mcangle_it2.341
r_angle_refined_deg1.501
r_mcbond_it1.498
r_rigid_bond_restr1.404
r_xyhbond_nbd_refined0.359
r_symmetry_vdw_refined0.263
r_nbd_refined0.218
r_metal_ion_refined0.18
r_symmetry_hbond_refined0.108
r_chiral_restr0.096
r_bond_refined_d0.014
r_gen_planes_refined0.009
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_mcbond_other
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms607
Nucleic Acid Atoms
Solvent Atoms103
Heterogen Atoms40

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
SOLVEphasing