X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1ZW5 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION4.52980.2M Ammonium sulfate, 15% isopropanol, 15% ethylene glycol, pH 4.5, vapor diffusion, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.550.86

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 111.171α = 90
b = 111.171β = 90
c = 70.44γ = 90
Symmetry
Space GroupP 41 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 325 mm CCDmirror/slit2005-05-03MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 22-ID1.0APS22-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
1235.287.430.0417.558.6265982659838
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)
22.157.90.26.24.22360

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 DIFFRACTIONTHROUGHOUT1ZW5235.22655826558135587.350.220.2190.2170.258RANDOM46.028
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]
-2.43-2.434.86
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.947
r_dihedral_angle_4_deg20.279
r_dihedral_angle_3_deg18.624
r_dihedral_angle_1_deg9.811
r_scangle_it5.375
r_scbond_it3.679
r_mcangle_it2.325
r_mcbond_it1.469
r_angle_refined_deg1.188
r_nbtor_refined0.324
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.947
r_dihedral_angle_4_deg20.279
r_dihedral_angle_3_deg18.624
r_dihedral_angle_1_deg9.811
r_scangle_it5.375
r_scbond_it3.679
r_mcangle_it2.325
r_mcbond_it1.469
r_angle_refined_deg1.188
r_nbtor_refined0.324
r_symmetry_hbond_refined0.258
r_nbd_refined0.243
r_symmetry_vdw_refined0.207
r_xyhbond_nbd_refined0.173
r_chiral_restr0.092
r_bond_refined_d0.006
r_gen_planes_refined0.002
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2780
Nucleic Acid Atoms
Solvent Atoms113
Heterogen Atoms25

Software

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