2Q3R

Ensemble refinement of the protein crystal structure of At1g76680 from Arabidopsis thaliana


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1VJIPDB entry 1VJI

Crystallization

Crystal Properties
Matthews coefficientSolvent content
1.8633.9

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 46.688α = 90
b = 88.066β = 90
c = 149.334γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray MSINGLE WAVELENGTH

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 DIFFRACTIONRe-refinement using ensemble modelTHROUGHOUTPDB entry 1VJI242.2420779107297.90.1950.1950.282RANDOM29.9
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
c_dihedral_angle_d22.9
c_scangle_it2.56
c_scbond_it1.97
c_mcangle_it1.93
c_angle_deg1.8
c_mcbond_it1.33
c_improper_angle_d1.15
c_bond_d0.011
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2748
Nucleic Acid Atoms
Solvent Atoms107
Heterogen Atoms31

Software

Software
Software NamePurpose
CNSrefinement
PDB_EXTRACTdata extraction
CNSphasing