2V8Y

Crystallographic and mass spectrometric characterisation of eIF4E with N7-cap derivatives


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1EJHPDB ENTRY 1EJH

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1725% PEG 6000, 7% AMMONIUM SULPHATE, 100MM HEPES-KOH PH 7.0
Crystal Properties
Matthews coefficientSolvent content
2.6253.08

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 38.438α = 90
b = 100.731β = 90
c = 135.334γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMIRRORSMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSRS BEAMLINE PX14.1SRSPX14.1

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
12.141.1791.10.1223.9285102
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)
12.12.2187.60.532.33.9

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 ENTRY 1EJH2.125.327012146890.20.2060.2030.25RANDOM24.21
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]
0.07-0.10.03
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.172
r_dihedral_angle_4_deg17.81
r_dihedral_angle_3_deg17.724
r_dihedral_angle_1_deg7.099
r_scangle_it3.663
r_scbond_it2.357
r_mcangle_it1.7
r_angle_refined_deg1.637
r_mcbond_it0.993
r_symmetry_hbond_refined0.322
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.172
r_dihedral_angle_4_deg17.81
r_dihedral_angle_3_deg17.724
r_dihedral_angle_1_deg7.099
r_scangle_it3.663
r_scbond_it2.357
r_mcangle_it1.7
r_angle_refined_deg1.637
r_mcbond_it0.993
r_symmetry_hbond_refined0.322
r_nbtor_refined0.304
r_symmetry_vdw_refined0.254
r_xyhbond_nbd_refined0.244
r_nbd_refined0.222
r_chiral_restr0.133
r_bond_refined_d0.016
r_gen_planes_refined0.006
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_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 Atoms3246
Nucleic Acid Atoms
Solvent Atoms312
Heterogen Atoms64

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
MOLREPphasing