5ACG

X-ray Structure of LPMO


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 4EIRPDB ENTRY 4EIR

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.53.9M SODIUM CHLORIDE, 100MM CITRIC ACID PH4.0, pH 5.5
Crystal Properties
Matthews coefficientSolvent content
3.2762.37

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 125.24α = 90
b = 125.24β = 90
c = 125.24γ = 90
Symmetry
Space GroupP 41 3 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONMAX II BEAMLINE I911-3MAX III911-3

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge 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
11.912099.20.227.385.426532-3
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.911.9698.21.051.645.23

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 REPLACEMENTTHROUGHOUTPDB ENTRY 4EIR1.913025178135499.130.179210.177570.20846RANDOM15.618
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_deg32.245
r_dihedral_angle_4_deg10.498
r_dihedral_angle_3_deg9.804
r_dihedral_angle_1_deg6.657
r_mcangle_it1.598
r_angle_refined_deg1.554
r_scbond_it1.109
r_mcbond_it1.01
r_mcbond_other1.004
r_angle_other_deg0.853
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.245
r_dihedral_angle_4_deg10.498
r_dihedral_angle_3_deg9.804
r_dihedral_angle_1_deg6.657
r_mcangle_it1.598
r_angle_refined_deg1.554
r_scbond_it1.109
r_mcbond_it1.01
r_mcbond_other1.004
r_angle_other_deg0.853
r_chiral_restr0.097
r_bond_refined_d0.013
r_gen_planes_refined0.008
r_bond_other_d0.006
r_gen_planes_other0.002
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_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1788
Nucleic Acid Atoms
Solvent Atoms361
Heterogen Atoms22

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
MOLREPphasing