8HQ3

KL1 in complex with CRM1-Ran-RanBP1


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental model 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP2930.12 M Monosaccharides (20 mM D-Glucose; 20 mM D-Mannose; 20 mM D-Galactose; 20 mM L-Fucose; 20 mM D-Xylose; 20 mM N-Acetyl-D-Glucosamine), 0.1 M buffer system 1 pH 6.5 (sodium HEPES and MOPS), and 50 % Precipitant Mix 2 (40% v/v Ethylene glycol; 20 % w/v PEG 8000)
Crystal Properties
Matthews coefficientSolvent content
2.754.49

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 105.079α = 90
b = 105.079β = 90
c = 305.368γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2019-12-12MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNFPSS BEAMLINE BL18U0.9792NFPSSBL18U

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
12.1105.11000.1390.1420.0280.96810.724.3100702
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)
12.12.151001.3961.4420.3550.84316.3

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 REPLACEMENTTHROUGHOUT2.150.0195391504999.80.177910.176190.2104RANDOM51.365
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]
0.040.04-0.07
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg13.47
r_long_range_B_refined9.076
r_long_range_B_other9.049
r_dihedral_angle_2_deg7.248
r_dihedral_angle_1_deg6.093
r_scangle_other5.824
r_scbond_it3.818
r_scbond_other3.818
r_mcangle_it3.756
r_mcangle_other3.755
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg13.47
r_long_range_B_refined9.076
r_long_range_B_other9.049
r_dihedral_angle_2_deg7.248
r_dihedral_angle_1_deg6.093
r_scangle_other5.824
r_scbond_it3.818
r_scbond_other3.818
r_mcangle_it3.756
r_mcangle_other3.755
r_mcbond_it2.598
r_mcbond_other2.598
r_angle_refined_deg1.211
r_angle_other_deg0.401
r_chiral_restr0.057
r_gen_planes_refined0.006
r_bond_refined_d0.005
r_bond_other_d0.002
r_gen_planes_other0.001
r_dihedral_angle_4_deg
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 Atoms10754
Nucleic Acid Atoms
Solvent Atoms652
Heterogen Atoms202

Software

Software
Software NamePurpose
REFMACrefinement
Aimlessdata scaling
HKL-2000data reduction
MOLREPphasing