5J75

Fluorogen Activating Protein AM2.2 in complex with ML342


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP29820% PEG 3350 0.2M sodium nitrate
Crystal Properties
Matthews coefficientSolvent content
2.2445.14

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 53.021α = 90
b = 72.415β = 99.53
c = 64.562γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 6M2013-11-23MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL11-10.97945SSRLBL11-1

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
1250.0196.70.1115.1631546-323.7
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)
122.05950.6412.44.9

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 REPLACEMENTTHROUGHOUT5J74250.0129736173796.260.223780.221470.26295RANDOM37.629
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]
-0.08-0.231-0.8
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.716
r_dihedral_angle_4_deg15.238
r_dihedral_angle_3_deg14.618
r_dihedral_angle_1_deg6.783
r_long_range_B_refined5.334
r_long_range_B_other5.334
r_scangle_other3.285
r_mcangle_it3.02
r_mcangle_other3.018
r_scbond_it2.097
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.716
r_dihedral_angle_4_deg15.238
r_dihedral_angle_3_deg14.618
r_dihedral_angle_1_deg6.783
r_long_range_B_refined5.334
r_long_range_B_other5.334
r_scangle_other3.285
r_mcangle_it3.02
r_mcangle_other3.018
r_scbond_it2.097
r_scbond_other2.096
r_mcbond_it1.815
r_mcbond_other1.815
r_angle_refined_deg1.617
r_angle_other_deg1.172
r_chiral_restr0.104
r_bond_refined_d0.014
r_gen_planes_refined0.008
r_bond_other_d0.004
r_gen_planes_other0.004
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 Atoms3456
Nucleic Acid Atoms
Solvent Atoms65
Heterogen Atoms74

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
PHASERphasing