2G0D

Nisin cyclase


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.52773.5 M Sodium formate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
3.2662.25

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 154.852α = 90
b = 154.852β = 90
c = 50.798γ = 90
Symmetry
Space GroupI 41

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray1002005-06-23MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 32-ID0.9497APS32-ID

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
12.219.621000.0690.06936930883308832
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.22.31000.3440.3446.37.9

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 DIFFRACTIONMIRTHROUGHOUT2.2119.623043828259217999.990.189570.186180.23301RANDOM35.3
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]
-0.22-0.220.44
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.418
r_dihedral_angle_3_deg15.685
r_dihedral_angle_4_deg15.668
r_dihedral_angle_1_deg6.471
r_scangle_it2.717
r_scbond_it1.881
r_angle_refined_deg1.32
r_mcangle_it1.154
r_mcbond_it0.714
r_nbtor_refined0.305
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.418
r_dihedral_angle_3_deg15.685
r_dihedral_angle_4_deg15.668
r_dihedral_angle_1_deg6.471
r_scangle_it2.717
r_scbond_it1.881
r_angle_refined_deg1.32
r_mcangle_it1.154
r_mcbond_it0.714
r_nbtor_refined0.305
r_nbd_refined0.223
r_symmetry_vdw_refined0.21
r_symmetry_hbond_refined0.153
r_xyhbond_nbd_refined0.145
r_chiral_restr0.102
r_bond_refined_d0.013
r_gen_planes_refined0.005
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3222
Nucleic Acid Atoms
Solvent Atoms262
Heterogen Atoms1

Software

Software
Software NamePurpose
REFMACrefinement
PDB_EXTRACTdata extraction