3GNI

Structure of STRAD and MO25


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.42930.1 M MES pH 6.4, 10% PEG8000, 0.25 microL of 1 M NDSB-256, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.4549.79

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 73.678α = 90
b = 82.874β = 90
c = 134.292γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCD2007-09-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-2ESRFID23-2

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
12.352099.60.0113.45.5346681
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)
12.352.4899.90.6172.95.6

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (F)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 ENTRIES 1UPK AND 1U5R2.3519.8223371290299.50.2070.2060.254RANDOM28.63
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]
2.93-0.28-2.64
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.767
r_dihedral_angle_3_deg17.585
r_dihedral_angle_4_deg17.295
r_dihedral_angle_1_deg5.942
r_scangle_it4.452
r_scbond_it3.042
r_mcangle_it1.685
r_angle_refined_deg1.277
r_mcbond_it1.063
r_nbtor_refined0.298
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.767
r_dihedral_angle_3_deg17.585
r_dihedral_angle_4_deg17.295
r_dihedral_angle_1_deg5.942
r_scangle_it4.452
r_scbond_it3.042
r_mcangle_it1.685
r_angle_refined_deg1.277
r_mcbond_it1.063
r_nbtor_refined0.298
r_symmetry_hbond_refined0.207
r_nbd_refined0.196
r_symmetry_vdw_refined0.191
r_xyhbond_nbd_refined0.12
r_chiral_restr0.088
r_bond_refined_d0.011
r_gen_planes_refined0.004
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5202
Nucleic Acid Atoms
Solvent Atoms77
Heterogen Atoms44

Software

Software
Software NamePurpose
DNAdata collection
MOLREPphasing
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling