5D1X

IsdB NEAT2 bound by D4-30


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1MICROBATCH29015% PEG10k 0.1M Tris pH 8
Crystal Properties
Matthews coefficientSolvent content
2.9858.67

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 111.251α = 90
b = 111.251β = 90
c = 105.226γ = 90
Symmetry
Space GroupP 41

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray90CCDADSC QUANTUM 3152014-07-23MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 5.0.20.987ALS5.0.2

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
13.2149.79999.13.6

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 REPLACEMENTTHROUGHOUT3.2149.1819661120898.960.271380.269030.30996RANDOM87.022
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]
0.090.09-0.18
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.257
r_dihedral_angle_4_deg16.832
r_dihedral_angle_3_deg16.242
r_dihedral_angle_1_deg6.757
r_angle_refined_deg1.465
r_angle_other_deg0.998
r_long_range_B_refined0.468
r_long_range_B_other0.468
r_mcangle_it0.322
r_mcangle_other0.322
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.257
r_dihedral_angle_4_deg16.832
r_dihedral_angle_3_deg16.242
r_dihedral_angle_1_deg6.757
r_angle_refined_deg1.465
r_angle_other_deg0.998
r_long_range_B_refined0.468
r_long_range_B_other0.468
r_mcangle_it0.322
r_mcangle_other0.322
r_scangle_other0.282
r_mcbond_it0.193
r_mcbond_other0.193
r_scbond_it0.173
r_scbond_other0.173
r_chiral_restr0.088
r_bond_refined_d0.009
r_gen_planes_refined0.006
r_bond_other_d0.002
r_gen_planes_other0.002
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6684
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
SCALAdata scaling
HKL-2000data reduction
PHASERphasing