X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1CXPPDB ENTRY 1CXP

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1615% PEG 3350, 100 MM NACL, pH 6
Crystal Properties
Matthews coefficientSolvent content
2.3948.54

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 105.16α = 90
b = 105.16β = 90
c = 225.52γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS CBF2014-07-03MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSOLEIL BEAMLINE PROXIMA 1SOLEILPROXIMA 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
11.752.91000.113.38.41384201
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)
11.71.76991.241.086.6

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 1CXP1.795.31131551686999.730.164440.162960.19267RANDOM23.238
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]
-0.23-0.230.46
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.376
r_dihedral_angle_4_deg16.226
r_dihedral_angle_3_deg12.336
r_long_range_B_refined8.375
r_long_range_B_other8.368
r_scangle_other7.36
r_dihedral_angle_1_deg6.133
r_scbond_it5.511
r_scbond_other5.511
r_mcangle_it3.494
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.376
r_dihedral_angle_4_deg16.226
r_dihedral_angle_3_deg12.336
r_long_range_B_refined8.375
r_long_range_B_other8.368
r_scangle_other7.36
r_dihedral_angle_1_deg6.133
r_scbond_it5.511
r_scbond_other5.511
r_mcangle_it3.494
r_mcangle_other3.494
r_mcbond_it2.763
r_mcbond_other2.763
r_angle_refined_deg1.77
r_angle_other_deg1.328
r_chiral_restr0.13
r_bond_refined_d0.017
r_gen_planes_refined0.013
r_gen_planes_other0.012
r_bond_other_d0.006
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 Atoms9114
Nucleic Acid Atoms
Solvent Atoms926
Heterogen Atoms291

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing