4XQ1

Crystal structure of hemerythrin: L114A mutant


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP291.15PEG 400, Ammonium acetate, Hepes
Crystal Properties
Matthews coefficientSolvent content
2.1542.75

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 83.876α = 90
b = 83.876β = 90
c = 31.18γ = 120
Symmetry
Space GroupP 6

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2014-01-08MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSRRC BEAMLINE BL13B11NSRRCBL13B1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
11.427.4596.70.0563.4311.622962
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.41.450.427

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 DIFFRACTIONTHROUGHOUT1.427.4522962121296.70.1580.1560.186RANDOM18.47
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]
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.165
r_dihedral_angle_3_deg13.517
r_dihedral_angle_4_deg9.004
r_long_range_B_refined8.081
r_long_range_B_other7.311
r_dihedral_angle_1_deg5.398
r_scangle_other4.413
r_scbond_it3.139
r_scbond_other3.059
r_mcangle_it2.31
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.165
r_dihedral_angle_3_deg13.517
r_dihedral_angle_4_deg9.004
r_long_range_B_refined8.081
r_long_range_B_other7.311
r_dihedral_angle_1_deg5.398
r_scangle_other4.413
r_scbond_it3.139
r_scbond_other3.059
r_mcangle_it2.31
r_mcangle_other2.31
r_angle_refined_deg2.254
r_mcbond_it1.527
r_mcbond_other1.525
r_angle_other_deg0.892
r_chiral_restr0.368
r_bond_refined_d0.03
r_gen_planes_refined0.012
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 Atoms1030
Nucleic Acid Atoms
Solvent Atoms198
Heterogen Atoms7

Software

Software
Software NamePurpose
REFMACrefinement