X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP5.5293MPD, sodium cacodylate, cobalt hexammine, sodium chloride, potassium chloride, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
1.6223.27

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 24.86α = 90
b = 24.86β = 90
c = 78.86γ = 120
Symmetry
Space GroupP 65

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray120CCDMARRESEARCHmicrofocus beamline2004-06-14MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID130.976ESRFID13

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.516.6699.64436442011
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.51.5499.7

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)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 REPLACEMENTTHROUGHOUT1.516.6641972211000.220.22170.220410.24166RANDOM30.952
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]
1.190.61.19-1.79
RMS Deviations
KeyRefinement Restraint Deviation
r_rigid_bond_restr8.465
r_sphericity_free6.374
r_sphericity_bonded4.197
r_scbond_it4.089
r_scangle_it3.053
r_angle_refined_deg2.505
r_nbtor_refined0.335
r_xyhbond_nbd_refined0.215
r_nbd_refined0.169
r_symmetry_vdw_refined0.136
RMS Deviations
KeyRefinement Restraint Deviation
r_rigid_bond_restr8.465
r_sphericity_free6.374
r_sphericity_bonded4.197
r_scbond_it4.089
r_scangle_it3.053
r_angle_refined_deg2.505
r_nbtor_refined0.335
r_xyhbond_nbd_refined0.215
r_nbd_refined0.169
r_symmetry_vdw_refined0.136
r_chiral_restr0.092
r_symmetry_hbond_refined0.026
r_gen_planes_refined0.014
r_bond_refined_d0.012
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms
Nucleic Acid Atoms240
Solvent Atoms27
Heterogen Atoms41

Software

Software
Software NamePurpose
REFMACrefinement
ProDCdata collection
XDSdata scaling
AMoREphasing