X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3ZR0PDB ENTRY 3ZR0

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.50.2M AMMONIUM SULFATE, 24%(W/V) PEG 4000, pH 7.5
Crystal Properties
Matthews coefficientSolvent content
239.6

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 36.2α = 90
b = 60.02β = 90
c = 67γ = 90
Symmetry
Space GroupP 2 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2012-05-16MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I02DiamondI02

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
11.236.299.60.0510.43.946209
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)
11.21.2299.80.572.24

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 3ZR01.244.7143840233799.430.148010.146290.18159RANDOM15.877
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]
0.290.11-0.4
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free34.512
r_dihedral_angle_2_deg31.209
r_dihedral_angle_4_deg11.116
r_dihedral_angle_3_deg10.861
r_sphericity_bonded9.749
r_dihedral_angle_1_deg6.282
r_long_range_B_refined4.155
r_long_range_B_other3.303
r_scangle_other2.791
r_scbond_it2.736
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free34.512
r_dihedral_angle_2_deg31.209
r_dihedral_angle_4_deg11.116
r_dihedral_angle_3_deg10.861
r_sphericity_bonded9.749
r_dihedral_angle_1_deg6.282
r_long_range_B_refined4.155
r_long_range_B_other3.303
r_scangle_other2.791
r_scbond_it2.736
r_scbond_other2.443
r_mcangle_other1.79
r_mcangle_it1.789
r_mcbond_it1.69
r_mcbond_other1.685
r_angle_refined_deg1.32
r_rigid_bond_restr1.164
r_angle_other_deg0.742
r_chiral_restr0.075
r_bond_refined_d0.008
r_gen_planes_refined0.006
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
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1249
Nucleic Acid Atoms
Solvent Atoms230
Heterogen Atoms56

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
Aimlessdata scaling
PHASERphasing