X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1QCZPDB entry 1QCZ

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8298PEG400, magnesium chloride, Tris.Hcl., pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.243.4

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 112.495α = 90
b = 112.495β = 90
c = 49.796γ = 90
Symmetry
Space GroupI 4 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDBRANDEISmonochromatorMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X12C1.000NSLSX12C

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
11.83089.90.0722.51360413604
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)
11.81.8669.10.249

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 (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB entry 1QCZ1.830130241235766786.060.202320.151630.148970.20232RANDOM14.888
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]
-0.62-0.621.23
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg41.89
r_dihedral_angle_4_deg20.983
r_dihedral_angle_3_deg11.996
r_dihedral_angle_1_deg5.442
r_scangle_it4.295
r_scbond_it3.264
r_angle_refined_deg1.818
r_mcangle_it1.33
r_mcbond_it1.157
r_angle_other_deg0.885
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg41.89
r_dihedral_angle_4_deg20.983
r_dihedral_angle_3_deg11.996
r_dihedral_angle_1_deg5.442
r_scangle_it4.295
r_scbond_it3.264
r_angle_refined_deg1.818
r_mcangle_it1.33
r_mcbond_it1.157
r_angle_other_deg0.885
r_mcbond_other0.278
r_nbd_refined0.207
r_symmetry_vdw_other0.206
r_nbd_other0.174
r_nbtor_refined0.165
r_xyhbond_nbd_refined0.158
r_symmetry_hbond_refined0.111
r_chiral_restr0.091
r_nbtor_other0.085
r_symmetry_vdw_refined0.079
r_bond_refined_d0.018
r_gen_planes_refined0.008
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1197
Nucleic Acid Atoms
Solvent Atoms153
Heterogen Atoms22

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
CNSphasing