8CCV

E. coli NfsB mutant T41LN71S with nicotinate


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1ICRNative NfsB

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP4.629118% PEG 4,000; 200 mM Na Acetate, 15 mM Ethylene glycol
Crystal Properties
Matthews coefficientSolvent content
2.2344.82

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 56.862α = 90
b = 56.862β = 90
c = 263.866γ = 90
Symmetry
Space GroupP 41 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 2102013-07-28MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-10.934ESRFID14-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
12.247.896.520.0724.97.722338
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.22.25777.110.53

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 REPLACEMENTTHROUGHOUT2.247.821200113896.520.180770.177840.23657RANDOM52.256
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]
0.960.96-1.93
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg16.318
r_long_range_B_other8.34
r_long_range_B_refined8.339
r_dihedral_angle_2_deg7.821
r_dihedral_angle_1_deg6.709
r_scangle_other5.371
r_mcangle_it4.278
r_mcangle_other4.277
r_scbond_it3.593
r_scbond_other3.581
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg16.318
r_long_range_B_other8.34
r_long_range_B_refined8.339
r_dihedral_angle_2_deg7.821
r_dihedral_angle_1_deg6.709
r_scangle_other5.371
r_mcangle_it4.278
r_mcangle_other4.277
r_scbond_it3.593
r_scbond_other3.581
r_mcbond_it2.914
r_mcbond_other2.91
r_angle_refined_deg1.696
r_angle_other_deg0.638
r_chiral_restr0.087
r_bond_refined_d0.01
r_gen_planes_refined0.01
r_bond_other_d0.003
r_gen_planes_other0.003
r_dihedral_angle_4_deg
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 Atoms3352
Nucleic Acid Atoms
Solvent Atoms167
Heterogen Atoms80

Software

Software
Software NamePurpose
REFMACrefinement
iMOSFLMdata reduction
SCALAdata scaling
PHASERphasing