4NTN

E.coli QueD, SeMet protein, 2A resolution


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP4.62955% MPD, 50 mM sodium acetate, 40 mM CaCl2, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K
Crystal Properties
Matthews coefficientSolvent content
2.8857.28

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 107.08α = 90
b = 111.76β = 90
c = 161.44γ = 90
Symmetry
Space GroupI 2 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152009-04-18MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL9-20.98SSRLBL9-2

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
11.9955.899.980.07210.44.9661556614232.7
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)
11.992.11000.5532.24.79592

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 (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.9955.86278262782336099.830.20410.203120.22219RANDOM39.506
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]
2.55-2.780.24
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.397
r_dihedral_angle_4_deg13.886
r_dihedral_angle_3_deg12.596
r_dihedral_angle_1_deg5.799
r_long_range_B_refined3.404
r_long_range_B_other3.404
r_scangle_other1.88
r_mcangle_it1.571
r_mcangle_other1.571
r_scbond_it1.233
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.397
r_dihedral_angle_4_deg13.886
r_dihedral_angle_3_deg12.596
r_dihedral_angle_1_deg5.799
r_long_range_B_refined3.404
r_long_range_B_other3.404
r_scangle_other1.88
r_mcangle_it1.571
r_mcangle_other1.571
r_scbond_it1.233
r_scbond_other1.232
r_angle_refined_deg1.145
r_mcbond_it0.96
r_mcbond_other0.96
r_angle_other_deg0.716
r_chiral_restr0.069
r_bond_refined_d0.006
r_gen_planes_refined0.004
r_bond_other_d0.002
r_gen_planes_other0.001
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 Atoms5690
Nucleic Acid Atoms
Solvent Atoms127
Heterogen Atoms9

Software

Software
Software NamePurpose
Blu-Icedata collection
PHASERphasing
REFMACrefinement
Crystaldata reduction
SCALAdata scaling