1W5S

Structure of the Aeropyrum Pernix ORC2 protein (ADP form)


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.4649.58

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 67.495α = 90
b = 101.911β = 90
c = 255.797γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSRS BEAMLINE PX14.2SRSPX14.2

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
12.42098.60.0319.21134887

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 DIFFRACTIONOTHERTHROUGHOUT2.4129.132664173598.20.2160.2120.286RANDOM37
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]
1.95-1.67-0.28
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.352
r_dihedral_angle_4_deg22.859
r_dihedral_angle_3_deg21.965
r_dihedral_angle_1_deg7.279
r_scangle_it3.195
r_scbond_it2.178
r_angle_refined_deg1.886
r_mcangle_it1.239
r_mcbond_it1.025
r_angle_other_deg1.004
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.352
r_dihedral_angle_4_deg22.859
r_dihedral_angle_3_deg21.965
r_dihedral_angle_1_deg7.279
r_scangle_it3.195
r_scbond_it2.178
r_angle_refined_deg1.886
r_mcangle_it1.239
r_mcbond_it1.025
r_angle_other_deg1.004
r_symmetry_vdw_other0.263
r_nbd_refined0.233
r_symmetry_vdw_refined0.221
r_symmetry_hbond_refined0.215
r_xyhbond_nbd_refined0.214
r_nbd_other0.209
r_nbtor_refined0.187
r_chiral_restr0.116
r_nbtor_other0.095
r_bond_refined_d0.02
r_gen_planes_refined0.007
r_bond_other_d0.002
r_gen_planes_other0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
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 Atoms6202
Nucleic Acid Atoms
Solvent Atoms114
Heterogen Atoms74

Software

Software
Software NamePurpose
REFMACrefinement