1CMI | pdb_00001cmi

STRUCTURE OF THE HUMAN PIN/LC8 DIMER WITH A BOUND PEPTIDE


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18.4pH 8.4
Crystal Properties
Matthews coefficientSolvent content
2.6951

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 67.2α = 90
b = 67.2β = 90
c = 217γ = 90
Symmetry
Space GroupI 41 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC1998-04-05MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONCHESS BEAMLINE F10.9792, 0.9790, 0.964CHESSF1

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
12.52099.70.0478.86.2905265
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)
2.52.6399.80.2093.56.3

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMADFREE-R2.550900044699.70.240.240.2830.29RANDOM53.2
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]
2.752.75-5.5
RMS Deviations
KeyRefinement Restraint Deviation
x_dihedral_angle_d23.5
x_scangle_it2.5
x_mcangle_it2
x_scbond_it2
x_mcbond_it1.5
x_angle_deg1.2
x_improper_angle_d0.59
x_bond_d0.007
x_bond_d_na
x_bond_d_prot
RMS Deviations
KeyRefinement Restraint Deviation
x_dihedral_angle_d23.5
x_scangle_it2.5
x_mcangle_it2
x_scbond_it2
x_mcbond_it1.5
x_angle_deg1.2
x_improper_angle_d0.59
x_bond_d0.007
x_bond_d_na
x_bond_d_prot
x_angle_d
x_angle_d_na
x_angle_d_prot
x_angle_deg_na
x_angle_deg_prot
x_dihedral_angle_d_na
x_dihedral_angle_d_prot
x_improper_angle_d_na
x_improper_angle_d_prot
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1576
Nucleic Acid Atoms
Solvent Atoms20
Heterogen Atoms

Software

Software
Software NamePurpose
SOLVEphasing
X-PLORrefinement
MOSFLMdata reduction
CCP4data scaling
CNSrefinement