X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1KE4PDB ENTRY 1KE4

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8.72941.8M potassium phosphate, pH 8.7, VAPOR DIFFUSION, HANGING DROP, temperature 294K
Crystal Properties
Matthews coefficientSolvent content
2.4950.62

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 117.239α = 90
b = 77.34β = 118.44
c = 99.01γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 2102005-04-08MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 8.3.11.1ALS8.3.1

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
12.25097.50.0768.13.13877438774
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)
2.22.28970.4162.53829

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)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 1KE42.2303876338763194197.450.1970.1970.246RANDOM21.22
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]
0.310.540.060.15
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.197
r_dihedral_angle_3_deg12.168
r_dihedral_angle_4_deg11.856
r_dihedral_angle_1_deg5.389
r_scangle_it1.752
r_scbond_it1.147
r_angle_refined_deg1.022
r_angle_other_deg0.811
r_mcangle_it0.793
r_mcbond_it0.709
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.197
r_dihedral_angle_3_deg12.168
r_dihedral_angle_4_deg11.856
r_dihedral_angle_1_deg5.389
r_scangle_it1.752
r_scbond_it1.147
r_angle_refined_deg1.022
r_angle_other_deg0.811
r_mcangle_it0.793
r_mcbond_it0.709
r_symmetry_vdw_other0.228
r_nbd_refined0.182
r_nbtor_refined0.176
r_nbd_other0.173
r_symmetry_hbond_refined0.16
r_xyhbond_nbd_refined0.124
r_mcbond_other0.092
r_symmetry_vdw_refined0.09
r_nbtor_other0.081
r_chiral_restr0.057
r_bond_refined_d0.008
r_gen_planes_refined0.003
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5557
Nucleic Acid Atoms
Solvent Atoms311
Heterogen Atoms170

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction