X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2RAHPDB ENTRY 2RAH

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION4.62980.2M AMMONIUM SULFATE, 15% ISOPROPANOL, 15% ETHYLENE GLYCOL, 0.1M SODIUM ACETATE PH 4.5, VAPOR DIFFUSION, TEMPERATURE 298K
Crystal Properties
Matthews coefficientSolvent content
2.449

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 111.207α = 90
b = 111.207β = 90
c = 69.059γ = 90
Symmetry
Space GroupP 41 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray298CCDMARRESEARCHCRYSTAL2005-05-03MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 22-IDAPS22-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
12.17498.10.0322.227.425378
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)
12.12.296.60.313.576.5

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 2RAH2.178.5723948128897.80.2020.1990.259RANDOM46.67
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]
-1.96-1.963.92
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.259
r_dihedral_angle_4_deg22.088
r_dihedral_angle_3_deg18.642
r_dihedral_angle_1_deg11.038
r_scangle_it7.476
r_scbond_it5.426
r_mcangle_it3.528
r_mcbond_it2.401
r_angle_refined_deg1.117
r_nbtor_refined0.326
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.259
r_dihedral_angle_4_deg22.088
r_dihedral_angle_3_deg18.642
r_dihedral_angle_1_deg11.038
r_scangle_it7.476
r_scbond_it5.426
r_mcangle_it3.528
r_mcbond_it2.401
r_angle_refined_deg1.117
r_nbtor_refined0.326
r_xyhbond_nbd_refined0.289
r_nbd_refined0.248
r_chiral_restr0.24
r_symmetry_vdw_refined0.227
r_symmetry_hbond_refined0.196
r_bond_refined_d0.01
r_gen_planes_refined0.004
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2727
Nucleic Acid Atoms
Solvent Atoms171
Heterogen Atoms23

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
SCALEPACKdata scaling
AMoREphasing