X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2AD1PDB entry 2AD1

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6.9291PAP, 18% PEG-3350, 0.2M ammonium formate, BisTris, pH 6.9, vapor diffusion, sitting drop, temperature 291K
Crystal Properties
Matthews coefficientSolvent content
2.2545.24

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 87.161α = 90
b = 108.717β = 90
c = 136.925γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 2102006-02-19MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 17-ID1.000APS17-ID

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
1310098.40.14910.55.713470
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)
33.1187.90.6514

Refinement

Statistics
Diffraction IDStructure Solution MethodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTPDB entry 2AD13.2301092744099.0390.2940.29170.3424thin shells57.491
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]
-0.6-3.6324.232
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.249
r_dihedral_angle_4_deg18.846
r_dihedral_angle_3_deg14.392
r_dihedral_angle_1_deg4.731
r_angle_refined_deg1.39
r_scangle_it1.116
r_mcangle_it0.726
r_scbond_it0.69
r_mcbond_it0.396
r_nbtor_refined0.312
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.249
r_dihedral_angle_4_deg18.846
r_dihedral_angle_3_deg14.392
r_dihedral_angle_1_deg4.731
r_angle_refined_deg1.39
r_scangle_it1.116
r_mcangle_it0.726
r_scbond_it0.69
r_mcbond_it0.396
r_nbtor_refined0.312
r_nbd_refined0.249
r_symmetry_vdw_refined0.207
r_xyhbond_nbd_refined0.149
r_chiral_restr0.076
r_bond_refined_d0.016
r_gen_planes_refined0.004
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3564
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms54

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
PHASERphasing
REFMACrefinement
PDB_EXTRACTdata extraction