X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3KS3pdb entry 3KS3

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.15293ZnAc, NaCac, PEG 8000, NaN3, pH 7.15, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.5151.05

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 45.96α = 90
b = 84.17β = 97.18
c = 76.7γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHPt coated Si mirror2013-06-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-20.873ESRFID23-2

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
12.1545.6499.60.0620.064186.3200947317092251.792
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)
12.152.2898.20.8372.216.25017

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 3KS32.1541.531628158299.740.19420.19120.2533RANDOM49.0193
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]
0.33-0.26-0.11-0.18
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.535
r_dihedral_angle_4_deg24.556
r_dihedral_angle_3_deg13.793
r_dihedral_angle_1_deg6.772
r_mcangle_it5.651
r_mcbond_it4.293
r_mcbond_other4.291
r_angle_refined_deg1.801
r_angle_other_deg1.162
r_chiral_restr0.234
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.535
r_dihedral_angle_4_deg24.556
r_dihedral_angle_3_deg13.793
r_dihedral_angle_1_deg6.772
r_mcangle_it5.651
r_mcbond_it4.293
r_mcbond_other4.291
r_angle_refined_deg1.801
r_angle_other_deg1.162
r_chiral_restr0.234
r_bond_refined_d0.016
r_gen_planes_refined0.011
r_bond_other_d0.005
r_gen_planes_other0.005
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3927
Nucleic Acid Atoms
Solvent Atoms148
Heterogen Atoms201

Software

Software
Software NamePurpose
XSCALEdata scaling
MOLREPphasing
REFMACrefinement
PDB_EXTRACTdata extraction
XDSdata reduction
XDSdata scaling