X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3GQYPDB entry 3GQY

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION6.529125% PEG-3350, 0.2M ammonium sulfate, 0.1M Bis-Tris. Activator concentration: 0.01M., pH 6.5, vapor diffusion, temperature 291K
Crystal Properties
Matthews coefficientSolvent content
2.449.3

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 80.762α = 90
b = 151.163β = 102.94
c = 93.213γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152010-11-27MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 19-ID0.98322APS19-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
12.15098.40.08611.53.5125358
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)
12.12.1491.80.5332.85840

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 DIFFRACTIONMIRTHROUGHOUTPDB entry 3GQY2.144.446124990152498.6420.1910.19040.2309PDB ENTRY 3GQY28.29
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]
-2.388-1.265-0.1982.019
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.597
r_dihedral_angle_4_deg15.984
r_dihedral_angle_3_deg13.052
r_dihedral_angle_1_deg5.522
r_scangle_it3.284
r_scbond_it2.05
r_angle_refined_deg1.398
r_mcangle_it1.145
r_angle_other_deg0.893
r_mcbond_it0.631
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.597
r_dihedral_angle_4_deg15.984
r_dihedral_angle_3_deg13.052
r_dihedral_angle_1_deg5.522
r_scangle_it3.284
r_scbond_it2.05
r_angle_refined_deg1.398
r_mcangle_it1.145
r_angle_other_deg0.893
r_mcbond_it0.631
r_mcbond_other0.167
r_chiral_restr0.076
r_bond_refined_d0.014
r_gen_planes_refined0.006
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms15194
Nucleic Acid Atoms
Solvent Atoms367
Heterogen Atoms151

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
HKL-3000data reduction
HKL-3000data scaling