1TQ5

Crystal Structure of YhhW from Escherichia coli


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP4.6295PEG 400, sodium acetate, cadmium chloride, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K
Crystal Properties
Matthews coefficientSolvent content
237

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 62.769α = 90
b = 62.769β = 90
c = 98.053γ = 120
Symmetry
Space GroupP 32 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDSBC-32003-11-12MSAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 19-BM0.98027APS19-BM

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
11.7654.23214801995521
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.7631.80954.25

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONSADTHROUGHOUT1.7654.2322918719955107492.90.204490.19720.2503RANDOM36.752
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]
6.2121.9166.212-12.424
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg8.329
r_scangle_it7.892
r_scbond_it5.192
r_mcangle_it3.422
r_angle_refined_deg2.724
r_mcbond_it1.998
r_angle_other_deg1.19
r_symmetry_vdw_refined0.357
r_symmetry_hbond_refined0.357
r_symmetry_vdw_other0.343
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg8.329
r_scangle_it7.892
r_scbond_it5.192
r_mcangle_it3.422
r_angle_refined_deg2.724
r_mcbond_it1.998
r_angle_other_deg1.19
r_symmetry_vdw_refined0.357
r_symmetry_hbond_refined0.357
r_symmetry_vdw_other0.343
r_nbd_other0.278
r_xyhbond_nbd_refined0.272
r_nbd_refined0.254
r_chiral_restr0.171
r_metal_ion_refined0.145
r_nbtor_other0.106
r_bond_refined_d0.038
r_gen_planes_refined0.015
r_gen_planes_other0.012
r_bond_other_d0.002
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_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 Atoms1870
Nucleic Acid Atoms
Solvent Atoms142
Heterogen Atoms6

Software

Software
Software NamePurpose
REFMACrefinement
SCALEPACKdata scaling
SOLVEphasing
CNSrefinement
DENZOdata reduction