X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2ZNTPDB ENTRY 2ZNT

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP5.530335% PEG3350, 0.3M LiSO4, 5mM dysiherbaine, pH5.5, VAPOR DIFFUSION, HANGING DROP, temperature 303K
Crystal Properties
Matthews coefficientSolvent content
2.2846.02

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 47.486α = 80.08
b = 50.74β = 84.18
c = 63.252γ = 62.06
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray95CCDRIGAKU JUPITER 2102008-10-20MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSPRING-8 BEAMLINE BL26B10.9SPring-8BL26B1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.550970.04929.63.879411
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.51.5595.10.1933.83.77741

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 2ZNT1.53075397401196.820.171540.17060.18895RANDOM12.771
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]
-0.110.16-0.02-0.25-0.040.23
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.695
r_dihedral_angle_3_deg12.71
r_dihedral_angle_4_deg9.997
r_dihedral_angle_1_deg5.563
r_scangle_it2.682
r_scbond_it1.767
r_angle_refined_deg1.27
r_mcangle_it1.08
r_mcbond_it0.924
r_nbtor_refined0.309
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.695
r_dihedral_angle_3_deg12.71
r_dihedral_angle_4_deg9.997
r_dihedral_angle_1_deg5.563
r_scangle_it2.682
r_scbond_it1.767
r_angle_refined_deg1.27
r_mcangle_it1.08
r_mcbond_it0.924
r_nbtor_refined0.309
r_nbd_refined0.195
r_symmetry_vdw_refined0.161
r_symmetry_hbond_refined0.124
r_xyhbond_nbd_refined0.115
r_chiral_restr0.084
r_bond_refined_d0.009
r_gen_planes_refined0.005
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4154
Nucleic Acid Atoms
Solvent Atoms462
Heterogen Atoms85

Software

Software
Software NamePurpose
CNSrefinement
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling
CNSphasing