9ETX | pdb_00009etx

KEAP1 BTB in complex with compound 23


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 4CXI 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP5.5293.1545% MPD, 0.2M ammonium acetate & 0.1M bis-tris pH 5.5
Crystal Properties
Matthews coefficientSolvent content
2.2745.9

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 38.671α = 90
b = 61.143β = 90
c = 164.128γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS EIGER2 X 16M2022-02-27MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I030.9762DiamondI03

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)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
12.3360.581000.1140.9954.613.217529
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.332.371.0110.239

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-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.3457.361631382099.870.229650.22690.23180.283440.2861RANDOM53.31
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]
0.792.37-3.16
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.109
r_dihedral_angle_4_deg20.08
r_dihedral_angle_3_deg17.02
r_long_range_B_refined9.654
r_long_range_B_other9.652
r_scangle_other6.945
r_dihedral_angle_1_deg6.232
r_mcangle_other6.193
r_mcangle_it6.192
r_scbond_it4.457
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.109
r_dihedral_angle_4_deg20.08
r_dihedral_angle_3_deg17.02
r_long_range_B_refined9.654
r_long_range_B_other9.652
r_scangle_other6.945
r_dihedral_angle_1_deg6.232
r_mcangle_other6.193
r_mcangle_it6.192
r_scbond_it4.457
r_scbond_other4.45
r_mcbond_it3.94
r_mcbond_other3.932
r_angle_refined_deg1.379
r_angle_other_deg1.233
r_chiral_restr0.058
r_bond_refined_d0.006
r_gen_planes_refined0.005
r_bond_other_d0.001
r_gen_planes_other0.001
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 Atoms2597
Nucleic Acid Atoms
Solvent Atoms16
Heterogen Atoms48

Software

Software
Software NamePurpose
REFMACrefinement
xia2data scaling
xia2data reduction
PHASERphasing
BUCCANEERmodel building