1A4P

P11 (S100A10), LIGAND OF ANNEXIN II


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION7.515 MG/ML PROTEIN WERE CRYSTALLIZED BY VAPOR DIFFUSION AGAINST 20% PEG 4000, 10% 2-PROPANOL, 100MM HEPES, PH=7.5, vapor diffusion
Crystal Properties
Matthews coefficientSolvent content
2.5351

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 57.75α = 90
b = 80.75β = 90
c = 95.51γ = 90
Symmetry
Space GroupI 2 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray280IMAGE PLATEMARRESEARCHFOCUSSING MONOCHROMATOR1997-07-18M
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONLURE BEAMLINE D41ALURED41A

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
12.256298.40.04714.96.1510769
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)
12.252.3397.10.1683.53.5

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 DIFFRACTIONMULTIPLE ISOMORPHOUS REPLACEMENTTHROUGHOUT2.25209679107598.40.2460.2270.303RANDOM36.1
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
p_transverse_tor25.3
p_staggered_tor23.6
p_scangle_it3.19
p_mcangle_it3.081
p_scbond_it2
p_mcbond_it1.911
p_planar_tor1.7
p_multtor_nbd0.271
p_xyhbond_nbd0.212
p_chiral_restr0.183
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor25.3
p_staggered_tor23.6
p_scangle_it3.19
p_mcangle_it3.081
p_scbond_it2
p_mcbond_it1.911
p_planar_tor1.7
p_multtor_nbd0.271
p_xyhbond_nbd0.212
p_chiral_restr0.183
p_singtor_nbd0.18
p_planar_d0.038
p_angle_d0.037
p_bond_d0.013
p_plane_restr0.009
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1475
Nucleic Acid Atoms
Solvent Atoms63
Heterogen Atoms

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
SHARPphasing
REFMACrefinement