X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1RZUPDB ENTRY 1RZU

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.527740% (w/v) PEG 4000, 0.1 M Tris, 0.2 M Na tartrate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
4.2370.9

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 232.959α = 90
b = 232.959β = 90
c = 85.539γ = 120
Symmetry
Space GroupH 3 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray98CCDMAR CCD 165 mm2004-10-16MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 32-ID1.0APS32-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
135099.20.07628.39.42190720539263.9
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)
33.151000.34529.62180

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 (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1RZU35021768387999.080.2490.2120.2090.263RANDOM50.651
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]
1.290.641.29-1.93
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.309
r_dihedral_angle_4_deg20.682
r_dihedral_angle_3_deg19.349
r_dihedral_angle_1_deg6.225
r_mcangle_it1.546
r_angle_refined_deg1.469
r_scangle_it1.076
r_mcbond_it0.882
r_scbond_it0.681
r_nbtor_refined0.346
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.309
r_dihedral_angle_4_deg20.682
r_dihedral_angle_3_deg19.349
r_dihedral_angle_1_deg6.225
r_mcangle_it1.546
r_angle_refined_deg1.469
r_scangle_it1.076
r_mcbond_it0.882
r_scbond_it0.681
r_nbtor_refined0.346
r_symmetry_hbond_refined0.315
r_symmetry_vdw_refined0.305
r_nbd_refined0.284
r_xyhbond_nbd_refined0.184
r_chiral_restr0.094
r_bond_refined_d0.012
r_gen_planes_refined0.004
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3721
Nucleic Acid Atoms
Solvent Atoms20
Heterogen Atoms

Software

Software
Software NamePurpose
MOLREPphasing
REFMACrefinement
PDB_EXTRACTdata extraction
HKL-2000data collection
HKL-2000data reduction
SCALEPACKdata scaling