X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1KXG1KXG with the waters removed

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.729220% PEG 3350, 1.0 M LiCl, 0.1M sodium cacodylate, pH 6.7, VAPOR DIFFUSION, HANGING DROP, temperature 292K
Crystal Properties
Matthews coefficientSolvent content
3.1861.07

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 121.633α = 90
b = 121.633β = 90
c = 157.214γ = 120
Symmetry
Space GroupP 65

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCH2002-11-18MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL7-11.08SSRLBL7-1

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
133099.60.08110.53.52635626356-3
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
33.1198.80.412.53.52630

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (I)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1KXG with the waters removed330-323768253699.570.219920.212880.28633random31.339
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]
0.190.10.19-0.29
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.766
r_scangle_it1.722
r_mcangle_it1.678
r_angle_refined_deg1.357
r_scbond_it1.042
r_mcbond_it0.931
r_angle_other_deg0.775
r_symmetry_vdw_other0.261
r_nbd_other0.234
r_nbd_refined0.197
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.766
r_scangle_it1.722
r_mcangle_it1.678
r_angle_refined_deg1.357
r_scbond_it1.042
r_mcbond_it0.931
r_angle_other_deg0.775
r_symmetry_vdw_other0.261
r_nbd_other0.234
r_nbd_refined0.197
r_xyhbond_nbd_refined0.154
r_symmetry_vdw_refined0.109
r_nbtor_other0.088
r_chiral_restr0.077
r_symmetry_hbond_refined0.023
r_bond_refined_d0.012
r_gen_planes_refined0.004
r_bond_other_d0.002
r_gen_planes_other0.001
r_dihedral_angle_2_deg
r_xyhbond_nbd_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms7507
Nucleic Acid Atoms
Solvent Atoms20
Heterogen Atoms4

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing