9FLC

Crystal structure of haspin (GSG2) in complex with MU1668


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 7OPS 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP27763% MPD, 0.1M SPG 7.0
Crystal Properties
Matthews coefficientSolvent content
3.0359.37

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 77.822α = 90
b = 77.908β = 90
c = 81.313γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS EIGER X 16M2020-06-18MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X06SA1.0000SLSX06SA

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)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
12.1845.591000.1140.1240.0620.99811.17.526473
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.182.260.9731.0510.3960.72426.9

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 REPLACEMENTTHROUGHOUT2.1845.5925128129499.950.16630.164850.19705RANDOM39.187
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]
0.31-1.421.11
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.895
r_dihedral_angle_3_deg14.775
r_dihedral_angle_4_deg12.816
r_dihedral_angle_1_deg8.112
r_long_range_B_refined6.714
r_long_range_B_other6.713
r_scangle_other5.274
r_scbond_it3.366
r_scbond_other3.365
r_mcangle_it3.124
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.895
r_dihedral_angle_3_deg14.775
r_dihedral_angle_4_deg12.816
r_dihedral_angle_1_deg8.112
r_long_range_B_refined6.714
r_long_range_B_other6.713
r_scangle_other5.274
r_scbond_it3.366
r_scbond_other3.365
r_mcangle_it3.124
r_mcangle_other3.123
r_mcbond_it2.143
r_mcbond_other2.142
r_angle_refined_deg1.382
r_angle_other_deg1.328
r_chiral_restr0.072
r_gen_planes_refined0.013
r_bond_refined_d0.012
r_gen_planes_other0.003
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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2627
Nucleic Acid Atoms
Solvent Atoms173
Heterogen Atoms35

Software

Software
Software NamePurpose
REFMACrefinement
Aimlessdata scaling
XDSdata reduction
PHASERphasing