X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1QZ5PDB Entry 1qz5

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP4.729335% MPD, 100 mM sodium acetate pH 4.7, 20 mM calcium chloride, non-detergent sulfo-betaine, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.4149.2

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 207.377α = 90
b = 54.372β = 98.62
c = 36.2γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152004-04-17MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 8.2.21.1ALS8.2.2

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
12.499099.60.15319.46.3139431394346.1
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.492.59990.3398.71390

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB Entry 1qz52.4990132571325768698.770.197070.197070.194360.25011RANDOM31.391
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]
-2.85-0.48-0.923.63
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.357
r_dihedral_angle_4_deg19.2
r_dihedral_angle_3_deg15.868
r_dihedral_angle_1_deg5.602
r_scangle_it2.036
r_angle_refined_deg1.524
r_scbond_it1.352
r_mcangle_it0.863
r_mcbond_it0.523
r_nbtor_refined0.302
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.357
r_dihedral_angle_4_deg19.2
r_dihedral_angle_3_deg15.868
r_dihedral_angle_1_deg5.602
r_scangle_it2.036
r_angle_refined_deg1.524
r_scbond_it1.352
r_mcangle_it0.863
r_mcbond_it0.523
r_nbtor_refined0.302
r_nbd_refined0.2
r_symmetry_hbond_refined0.192
r_symmetry_vdw_refined0.184
r_xyhbond_nbd_refined0.123
r_metal_ion_refined0.096
r_chiral_restr0.089
r_bond_refined_d0.011
r_gen_planes_refined0.004
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2665
Nucleic Acid Atoms
Solvent Atoms52
Heterogen Atoms89

Software

Software
Software NamePurpose
REFMACrefinement
Blu-Icedata collection
SCALEPACKdata scaling
EPMRphasing