2X58

The crystal structure of MFE1 liganded with CoA


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1ZCJPDB ENTRIES 1ZCJ, 1WDK
experimental modelPDB 1WDKPDB ENTRIES 1ZCJ, 1WDK

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16100MM MES PH 6.0, 150MM AMMONIUM SULPHATE, 15% W/V PEG4000
Crystal Properties
Matthews coefficientSolvent content
2.856

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 65.7α = 90
b = 126.5β = 90
c = 227.07γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2009-05-16MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-2ESRFID14-2

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
12.846.298.10.1411.56.24665657.9
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)
12.82.95980.662.65.8

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRIES 1ZCJ, 1WDK2.846.1944229236497.940.226790.223890.28196RANDOM40.17
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]
1.5-1.890.39
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.685
r_dihedral_angle_3_deg19.184
r_dihedral_angle_4_deg17.783
r_dihedral_angle_1_deg6.226
r_scangle_it3.064
r_scbond_it1.694
r_angle_refined_deg1.581
r_mcangle_it1.229
r_mcbond_it0.638
r_chiral_restr0.106
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.685
r_dihedral_angle_3_deg19.184
r_dihedral_angle_4_deg17.783
r_dihedral_angle_1_deg6.226
r_scangle_it3.064
r_scbond_it1.694
r_angle_refined_deg1.581
r_mcangle_it1.229
r_mcbond_it0.638
r_chiral_restr0.106
r_bond_refined_d0.014
r_gen_planes_refined0.007
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
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 Atoms11096
Nucleic Acid Atoms
Solvent Atoms227
Heterogen Atoms166

Software

Software
Software NamePurpose
REFMACrefinement
PHASERphasing