X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.5293PEG3000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
3.357

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 49.166α = 90
b = 66.324β = 90
c = 122.671γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS IV2002-05-06MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RU3001.5418

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
12.914.787.70.09513.4972185253.23.2
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
2.9390.5

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Cut-off Sigma (F)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 REPLACEMENTTHROUGHOUT2.914.73.29721852544187.70.19540.195480.190880.29541RANDOM51.429
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]
-0.03-0.010.04
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg8.334
r_scangle_it6.276
r_scbond_it3.608
r_mcangle_it2.413
r_angle_refined_deg2.282
r_mcbond_it1.224
r_symmetry_hbond_refined0.376
r_nbd_refined0.272
r_symmetry_vdw_refined0.224
r_xyhbond_nbd_refined0.197
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg8.334
r_scangle_it6.276
r_scbond_it3.608
r_mcangle_it2.413
r_angle_refined_deg2.282
r_mcbond_it1.224
r_symmetry_hbond_refined0.376
r_nbd_refined0.272
r_symmetry_vdw_refined0.224
r_xyhbond_nbd_refined0.197
r_chiral_restr0.158
r_bond_refined_d0.026
r_gen_planes_refined0.008
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2270
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms27

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing