4KEW

structure of the A82F BM3 heme domain in complex with omeprazole


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP727720% PEG 3000, pH 7, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.6753.96

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 59.43α = 90
b = 129.51β = 90
c = 145.09γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 300 mm CCDMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I04-10.97DiamondI04-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.89651008539885398

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.8964.75853988539845031000.190860.190860.188470.23676RANDOM19.611
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]
-0.060.1-0.04
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.741
r_dihedral_angle_4_deg17.111
r_dihedral_angle_3_deg15.217
r_dihedral_angle_1_deg6.423
r_scangle_it4.543
r_scbond_it2.949
r_angle_refined_deg1.898
r_mcangle_it1.819
r_mcbond_it1.069
r_angle_other_deg1.041
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.741
r_dihedral_angle_4_deg17.111
r_dihedral_angle_3_deg15.217
r_dihedral_angle_1_deg6.423
r_scangle_it4.543
r_scbond_it2.949
r_angle_refined_deg1.898
r_mcangle_it1.819
r_mcbond_it1.069
r_angle_other_deg1.041
r_mcbond_other0.329
r_chiral_restr0.114
r_bond_refined_d0.022
r_gen_planes_refined0.009
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms7216
Nucleic Acid Atoms
Solvent Atoms747
Heterogen Atoms132

Software

Software
Software NamePurpose
ADSCdata collection
PHASERphasing
REFMACrefinement
XDSdata reduction
XDSdata scaling