4CQH

Structure of Infrared Fluorescent Protein IFP2.0


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
14.630% PEG 400, 100 MM SODIUM ACETATE PH 4.6
Crystal Properties
Matthews coefficientSolvent content
2.2745.78

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 95.692α = 90
b = 52.912β = 91.37
c = 66.316γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHKB MIRRORS2013-09-17MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-2ESRFID23-2

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
11.1446.399.80.0613.441141792
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)
11.141.1699.70.642.13.7

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 REPLACEMENTTHROUGHOUTPDB ENTRY 2O9C1.1427.33114179605499.730.138250.13710.15996RANDOM14.151
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]
-0.26-0.26-0.090.36
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.716
r_sphericity_free26.425
r_dihedral_angle_4_deg14.054
r_dihedral_angle_3_deg12.041
r_sphericity_bonded9.863
r_dihedral_angle_1_deg6.26
r_long_range_B_refined4.275
r_long_range_B_other3.632
r_rigid_bond_restr3.144
r_scangle_other3.113
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.716
r_sphericity_free26.425
r_dihedral_angle_4_deg14.054
r_dihedral_angle_3_deg12.041
r_sphericity_bonded9.863
r_dihedral_angle_1_deg6.26
r_long_range_B_refined4.275
r_long_range_B_other3.632
r_rigid_bond_restr3.144
r_scangle_other3.113
r_scbond_it2.591
r_scbond_other2.59
r_mcangle_other2.307
r_mcangle_it2.292
r_angle_refined_deg1.963
r_mcbond_it1.751
r_mcbond_other1.733
r_angle_other_deg0.95
r_chiral_restr0.136
r_bond_refined_d0.014
r_gen_planes_refined0.011
r_gen_planes_other0.002
r_bond_other_d0.001
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 Atoms2318
Nucleic Acid Atoms
Solvent Atoms291
Heterogen Atoms44

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing