5ABE

Structure of GH84 with ligand


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.7555.9

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 51.572α = 90
b = 159.605β = 90
c = 223.121γ = 90
Symmetry
Space GroupP 2 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUSMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I04DiamondI04

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
12129.899.80.0810.46.71256951
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)
122.0399.61.431.46.9

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 REPLACEMENTTHROUGHOUT2129.81119355624399.960.208910.206990.24434RANDOM55.024
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]
-2.554.82-2.27
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.555
r_dihedral_angle_4_deg18.542
r_dihedral_angle_3_deg16.068
r_dihedral_angle_1_deg6.909
r_angle_other_deg3.607
r_mcangle_it2.02
r_angle_refined_deg1.638
r_scbond_it1.392
r_mcbond_it1.222
r_mcbond_other1.221
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.555
r_dihedral_angle_4_deg18.542
r_dihedral_angle_3_deg16.068
r_dihedral_angle_1_deg6.909
r_angle_other_deg3.607
r_mcangle_it2.02
r_angle_refined_deg1.638
r_scbond_it1.392
r_mcbond_it1.222
r_mcbond_other1.221
r_chiral_restr0.075
r_bond_refined_d0.015
r_gen_planes_other0.012
r_gen_planes_refined0.008
r_bond_other_d
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_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms10966
Nucleic Acid Atoms
Solvent Atoms241
Heterogen Atoms39

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XDSdata scaling
REFMACphasing