X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6277Methyl ether, Polyethylene glycol 5k,Calcium Chloride, MES, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K, pH 6.0
Crystal Properties
Matthews coefficientSolvent content
1.8633.9

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 46.688α = 90
b = 88.066β = 90
c = 149.334γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-rayCCDMARRESEARCHBent cylindrical Si-mirror (Rh coating)2003-10-26MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 14-BM-D0.96400APS14-BM-D

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
125098.20.0720816
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)
122.05920.875

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-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONTHROUGHOUT2.00343.8519708107298.10.210.20620.293RANDOM31.114
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]
-0.7131.89-1.176
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg7.111
r_scangle_it4.218
r_scbond_it3.045
r_mcangle_it1.966
r_angle_refined_deg1.894
r_mcbond_it1.219
r_nbtor_refined0.318
r_nbd_refined0.225
r_symmetry_vdw_refined0.224
r_symmetry_hbond_refined0.205
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg7.111
r_scangle_it4.218
r_scbond_it3.045
r_mcangle_it1.966
r_angle_refined_deg1.894
r_mcbond_it1.219
r_nbtor_refined0.318
r_nbd_refined0.225
r_symmetry_vdw_refined0.224
r_symmetry_hbond_refined0.205
r_xyhbond_nbd_refined0.166
r_chiral_restr0.138
r_bond_refined_d0.024
r_gen_planes_refined0.01
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2748
Nucleic Acid Atoms
Solvent Atoms107
Heterogen Atoms31

Software

Software
Software NamePurpose
AMoREphasing
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
PDB_EXTRACTdata extraction