X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1W24PDB ENTRY 1W24

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.529822% w/v PEG 400, 100 mM sodium citrate pH 5.6, 200 mM ammonium acetate, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.4936.8

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 78.841α = 90
b = 78.841β = 90
c = 151.371γ = 90
Symmetry
Space GroupP 41 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS IV++mirrors2005-06-06MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU FR-E

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
12.19828.999.70.11222.897.42495824958-3
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
2.1982.2899.54.457.32440

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 1W242.19828.92495823691126799.630.170240.16790.21391RANDOM27.318
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]
0.330.33-0.65
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.174
r_dihedral_angle_4_deg19.774
r_dihedral_angle_3_deg15.165
r_dihedral_angle_1_deg6.523
r_scangle_it5.901
r_scbond_it4.188
r_mcangle_it2.98
r_mcbond_it2.016
r_angle_refined_deg1.49
r_nbtor_refined0.311
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.174
r_dihedral_angle_4_deg19.774
r_dihedral_angle_3_deg15.165
r_dihedral_angle_1_deg6.523
r_scangle_it5.901
r_scbond_it4.188
r_mcangle_it2.98
r_mcbond_it2.016
r_angle_refined_deg1.49
r_nbtor_refined0.311
r_symmetry_vdw_refined0.229
r_nbd_refined0.212
r_xyhbond_nbd_refined0.153
r_chiral_restr0.106
r_symmetry_hbond_refined0.097
r_bond_refined_d0.015
r_gen_planes_refined0.005
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3084
Nucleic Acid Atoms
Solvent Atoms292
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
SCALEPACKdata scaling
AMoREphasing