1B05

Structure of oligo-peptide binding protein complexed with LYS-CYS-LYS


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.5CO-CRYSTALLIZED WITH URANIUM ACETATE, PH 5.5
Crystal Properties
Matthews coefficientSolvent content
2.4845

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 109.55α = 90
b = 76.12β = 90
c = 70.5γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray120IMAGE PLATEMARRESEARCHMIRRORSMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODE

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
121596.20.0876.64.3404114041117.5
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)
22.1280.30.1883.44.2

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1OLB2154041140411193596.20.19790.24319.7
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_tor29.1
p_staggered_tor16.5
p_planar_tor3.9
p_scangle_it2.77
p_mcangle_it2.152
p_scbond_it1.904
p_mcbond_it1.561
p_multtor_nbd0.25
p_singtor_nbd0.181
p_xyhbond_nbd0.152
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor29.1
p_staggered_tor16.5
p_planar_tor3.9
p_scangle_it2.77
p_mcangle_it2.152
p_scbond_it1.904
p_mcbond_it1.561
p_multtor_nbd0.25
p_singtor_nbd0.181
p_xyhbond_nbd0.152
p_planar_d0.035
p_angle_d0.033
p_bond_d0.013
p_angle_deg
p_hb_or_metal_coord
p_plane_restr
p_chiral_restr
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4181
Nucleic Acid Atoms
Solvent Atoms188
Heterogen Atoms8

Software

Software
Software NamePurpose
DENZOdata reduction
SCALAdata scaling
CCP4model building
REFMACrefinement
CCP4data scaling
CCP4phasing