3NFD

Chronobacterium ammoniagenes ACPS-CoA complex


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1EVAPORATION6.525% PEG MME 5K, 0.1 M MES, 200 mM ammonium sulfate, pH 6.5, EVAPORATION
Crystal Properties
Matthews coefficientSolvent content
2.2545.42

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 54.779α = 80.88
b = 56.019β = 76.23
c = 88.279γ = 60.92
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray120CCDADSC QUANTUM 41999-06-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 1-BM-C1.00APS1-BM-C

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
11.8930.52730.0558.15226452264
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)
11.891.9544.20.156.40.8

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 REPLACEMENTTHROUGHOUT1.892047784253970.340.214510.212090.25933RANDOM24.913
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]
1.020.42-0.3-0.92-0.43-0.22
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.954
r_dihedral_angle_4_deg18.7
r_dihedral_angle_3_deg17.99
r_dihedral_angle_1_deg6.858
r_scangle_it3.47
r_scbond_it2.277
r_angle_refined_deg2.036
r_mcangle_it1.67
r_mcbond_it1.324
r_angle_other_deg1.293
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.954
r_dihedral_angle_4_deg18.7
r_dihedral_angle_3_deg17.99
r_dihedral_angle_1_deg6.858
r_scangle_it3.47
r_scbond_it2.277
r_angle_refined_deg2.036
r_mcangle_it1.67
r_mcbond_it1.324
r_angle_other_deg1.293
r_symmetry_hbond_refined0.372
r_symmetry_vdw_refined0.339
r_chiral_restr0.294
r_symmetry_vdw_other0.289
r_nbd_refined0.259
r_mcbond_other0.249
r_xyhbond_nbd_refined0.22
r_nbd_other0.199
r_nbtor_other0.091
r_bond_refined_d0.015
r_gen_planes_refined0.006
r_bond_other_d0.002
r_gen_planes_other0.001
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6433
Nucleic Acid Atoms
Solvent Atoms229
Heterogen Atoms162

Software

Software
Software NamePurpose
REFMACrefinement
CNSrefinement
ADSCdata collection
HKL-2000data reduction
SCALEPACKdata scaling
CNSphasing