6JH7

Crystal structure of AerF from Microcystis aeruginosa


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP2850.2 M Calcium Chloride, 0.1 M HEPES sodium pH 7.0, 23% (v/v) polyethylene glycol 400
Crystal Properties
Matthews coefficientSolvent content
2.4750.15

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 101.581α = 90
b = 101.581β = 90
c = 116.094γ = 90
Symmetry
Space GroupP 43 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2014-12-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRF BEAMLINE BL17U10.97907SSRFBL17U1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rpim I (All)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
11.384598.50.0830.02333.913.7122470
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rpim I (All)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.381.492.10.9060.3013.39.4

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 REPLACEMENTTHROUGHOUT3U491.3845116265615898.490.142720.141460.16639RANDOM22.757
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]
-0.06-0.060.12
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.587
r_sphericity_free28.898
r_dihedral_angle_3_deg12.706
r_sphericity_bonded12.048
r_dihedral_angle_4_deg11.544
r_dihedral_angle_1_deg5.233
r_long_range_B_refined3.648
r_long_range_B_other3.648
r_scangle_other2.411
r_mcangle_it2.209
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.587
r_sphericity_free28.898
r_dihedral_angle_3_deg12.706
r_sphericity_bonded12.048
r_dihedral_angle_4_deg11.544
r_dihedral_angle_1_deg5.233
r_long_range_B_refined3.648
r_long_range_B_other3.648
r_scangle_other2.411
r_mcangle_it2.209
r_mcangle_other2.209
r_scbond_it1.884
r_scbond_other1.884
r_mcbond_it1.615
r_mcbond_other1.61
r_angle_refined_deg1.127
r_rigid_bond_restr0.843
r_angle_other_deg0.726
r_chiral_restr0.064
r_bond_refined_d0.005
r_gen_planes_refined0.004
r_bond_other_d0.001
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
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3852
Nucleic Acid Atoms
Solvent Atoms501
Heterogen Atoms13

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling
PHASERphasing