X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1AN9PDB entry 1AN9

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.1643.07

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 51.063α = 102.62
b = 82.584β = 105.43
c = 96.974γ = 110.79
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152008-06-02MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 17-ID1.0APS17-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
12.25088.50.0681.7610732

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 1AN92.21056486304988.530.2420.239290.29377RANDOM46.903
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]
-0.870.8-0.953.560.55-2.39
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.436
r_dihedral_angle_4_deg24.728
r_dihedral_angle_3_deg20.528
r_scangle_it6.079
r_dihedral_angle_1_deg5.784
r_scbond_it3.479
r_mcangle_it2.233
r_angle_refined_deg1.706
r_angle_other_deg1.373
r_mcbond_it1.065
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.436
r_dihedral_angle_4_deg24.728
r_dihedral_angle_3_deg20.528
r_scangle_it6.079
r_dihedral_angle_1_deg5.784
r_scbond_it3.479
r_mcangle_it2.233
r_angle_refined_deg1.706
r_angle_other_deg1.373
r_mcbond_it1.065
r_mcbond_other0.244
r_chiral_restr0.103
r_bond_refined_d0.018
r_gen_planes_refined0.01
r_bond_other_d0.003
r_gen_planes_other0.003
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms10932
Nucleic Acid Atoms
Solvent Atoms320
Heterogen Atoms260

Software

Software
Software NamePurpose
REFMACrefinement