4NTK

QueD from E. coli


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP4.5295Crystals grown in 3% PEG4000, 0.1 M sodium acetate, pH 4.6. Crystal transfered to 35% PEG8000 and soaked for 1 hour with 7 mM sepiapterin, VAPOR DIFFUSION, HANGING DROP, temperature 295K
Crystal Properties
Matthews coefficientSolvent content
2.2846.02

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 58.07α = 90
b = 112.595β = 90
c = 115.094γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELPSI PILATUS 6M2011-01-06MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL11-10.9796SSRLBL11-1

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
11.638.498.40.03318.13.3999569820324.4
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)
11.61.69970.5462.13.413940

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)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 REPLACEMENTTHROUGHOUT1.636.349320093200492598.160.18660.18660.184950.21743RANDOM24.175
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]
-0.140.55-0.41
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.64
r_dihedral_angle_4_deg15.572
r_dihedral_angle_3_deg11.566
r_dihedral_angle_1_deg6.228
r_long_range_B_refined5.121
r_long_range_B_other5.005
r_scangle_other3.641
r_scbond_it2.539
r_scbond_other2.538
r_mcangle_it2.437
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.64
r_dihedral_angle_4_deg15.572
r_dihedral_angle_3_deg11.566
r_dihedral_angle_1_deg6.228
r_long_range_B_refined5.121
r_long_range_B_other5.005
r_scangle_other3.641
r_scbond_it2.539
r_scbond_other2.538
r_mcangle_it2.437
r_mcangle_other2.437
r_angle_refined_deg1.725
r_mcbond_it1.71
r_mcbond_other1.698
r_angle_other_deg0.837
r_chiral_restr0.106
r_bond_refined_d0.014
r_gen_planes_refined0.011
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 Atoms5732
Nucleic Acid Atoms
Solvent Atoms499
Heterogen Atoms128

Software

Software
Software NamePurpose
Blu-Icedata collection
REFMACrefinement
XDSdata reduction
XDSdata scaling