2WOR

co-structure of S100A7 with 1,8 ANS


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2PSRPDB ENTRY 2PSR

Crystallization

Crystal Properties
Matthews coefficientSolvent content
3.1560.6

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 51.66α = 90
b = 51.66β = 90
c = 117.24γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2008-04-17MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL9-2SSRLBL9-2

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
11.747.211000.0734.126.4182142
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)
11.71.741000.359.322.5

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 2PSR1.747.271728493099.90.1880.186730.21211RANDOM15.814
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]
0.280.28-0.56
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.043
r_dihedral_angle_3_deg14.594
r_dihedral_angle_4_deg12.591
r_scangle_it6.046
r_dihedral_angle_1_deg5.596
r_scbond_it3.789
r_angle_refined_deg2.563
r_mcangle_it2.502
r_mcbond_it1.502
r_chiral_restr0.17
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.043
r_dihedral_angle_3_deg14.594
r_dihedral_angle_4_deg12.591
r_scangle_it6.046
r_dihedral_angle_1_deg5.596
r_scbond_it3.789
r_angle_refined_deg2.563
r_mcangle_it2.502
r_mcbond_it1.502
r_chiral_restr0.17
r_bond_refined_d0.033
r_gen_planes_refined0.018
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_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 Atoms769
Nucleic Acid Atoms
Solvent Atoms96
Heterogen Atoms23

Software

Software
Software NamePurpose
REFMACrefinement
SCALAdata scaling
MOLREPphasing