9G8C

Crystal structure of the photosensory core module (PCM) of a cyano-phenylalanine mutant oCNF165 of the bathy phytochrome Agp2 from Agrobacterium fabrum in the Pfr state.


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 6G1Y 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION27930 - 40% MPD, 5 - 15% PEG 8000, 0.1 M MES pH 5.5 - 9.0
Crystal Properties
Matthews coefficientSolvent content
2.3247

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 74.723α = 90
b = 93.764β = 90
c = 174.565γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 2M2021-04-17MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-20.87313ESRFID23-2

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)CC (Half)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
11.945.9599.70.99811.412.896932
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.91.950.7321.5

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 REPLACEMENTTHROUGHOUT1.945.9592138485399.690.187140.185240.2229RANDOM25.108
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]
0.31.84-2.14
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg26.751
r_dihedral_angle_4_deg13.521
r_dihedral_angle_3_deg12.502
r_dihedral_angle_1_deg6.134
r_long_range_B_refined5.141
r_long_range_B_other4.939
r_scangle_other2.963
r_mcangle_it2.358
r_mcangle_other2.358
r_scbond_it1.833
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg26.751
r_dihedral_angle_4_deg13.521
r_dihedral_angle_3_deg12.502
r_dihedral_angle_1_deg6.134
r_long_range_B_refined5.141
r_long_range_B_other4.939
r_scangle_other2.963
r_mcangle_it2.358
r_mcangle_other2.358
r_scbond_it1.833
r_scbond_other1.833
r_mcbond_it1.503
r_mcbond_other1.501
r_angle_refined_deg1.373
r_angle_other_deg1.355
r_chiral_restr0.064
r_gen_planes_other0.013
r_bond_other_d0.009
r_gen_planes_refined0.008
r_bond_refined_d0.006
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 Atoms7503
Nucleic Acid Atoms
Solvent Atoms958
Heterogen Atoms158

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing