X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 5EOE 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP5.629820% PEG 4600, 20% MPD, 0.1M sodium citrate, pH 5.6
Crystal Properties
Matthews coefficientSolvent content
2.1147.79

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 54.84α = 90
b = 94.69β = 92.64
c = 103.68γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2013-04-13MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID290.976ESRFID29

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
11.4851.78880.1494.32.5197506157506212.682
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)
11.481.5689.70.382.22.5

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 REPLACEMENTTHROUGHOUT5EOE1.4851.78146381772787.690.163940.162720.18665RANDOM15.975
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]
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.841
r_dihedral_angle_4_deg19.983
r_dihedral_angle_3_deg12.199
r_dihedral_angle_1_deg5.851
r_long_range_B_refined4.769
r_long_range_B_other4.769
r_scangle_other2.56
r_scbond_it1.679
r_scbond_other1.679
r_angle_refined_deg1.646
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.841
r_dihedral_angle_4_deg19.983
r_dihedral_angle_3_deg12.199
r_dihedral_angle_1_deg5.851
r_long_range_B_refined4.769
r_long_range_B_other4.769
r_scangle_other2.56
r_scbond_it1.679
r_scbond_other1.679
r_angle_refined_deg1.646
r_mcangle_it1.602
r_mcangle_other1.602
r_mcbond_it1.054
r_mcbond_other1.052
r_angle_other_deg0.835
r_chiral_restr0.095
r_bond_refined_d0.013
r_gen_planes_refined0.008
r_bond_other_d0.002
r_gen_planes_other0.001
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms7951
Nucleic Acid Atoms
Solvent Atoms944
Heterogen Atoms75

Software

Software
Software NamePurpose
REFMACrefinement
MOLREPphasing
SCALAdata scaling
MOSFLMdata reduction