1U00

HscA substrate binding domain complexed with the IscU recognition peptide ELPPVKIHC


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.5potassium sodium tartrate, pH 7.5, VAPOR DIFFUSION, HANGING DROP
Crystal Properties
Matthews coefficientSolvent content
2.855

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 62.761α = 90
b = 83.34β = 90
c = 128.734γ = 90
Symmetry
Space GroupI 2 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-rayCCDADSC QUANTUM 42004-02-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 5.0.11.0ALS5.0.1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
11.957099.60.0630.0639.44.5249502224
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.9599.60.3580.3582.14.61609

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTDnaK beta subdomain1.9570.7122426252499.650.17790.17790.174360.21038RANDOM23.982
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]
-1.760.421.34
RMS Deviations
KeyRefinement Restraint Deviation
r_scangle_it7.212
r_dihedral_angle_1_deg5.961
r_scbond_it4.313
r_mcangle_it2.549
r_angle_refined_deg2.108
r_mcbond_it1.451
r_angle_other_deg1.025
r_symmetry_vdw_other0.349
r_nbd_other0.291
r_symmetry_hbond_refined0.271
RMS Deviations
KeyRefinement Restraint Deviation
r_scangle_it7.212
r_dihedral_angle_1_deg5.961
r_scbond_it4.313
r_mcangle_it2.549
r_angle_refined_deg2.108
r_mcbond_it1.451
r_angle_other_deg1.025
r_symmetry_vdw_other0.349
r_nbd_other0.291
r_symmetry_hbond_refined0.271
r_nbd_refined0.258
r_xyhbond_nbd_refined0.208
r_chiral_restr0.138
r_symmetry_vdw_refined0.098
r_nbtor_other0.096
r_bond_refined_d0.029
r_gen_planes_refined0.008
r_bond_other_d0.005
r_gen_planes_other0.003
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1738
Nucleic Acid Atoms
Solvent Atoms259
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
CCP4data scaling
MOLREPphasing