Experiment: 1LJE


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1LIQUID DIFFUSION4.6293Sodium Acetate (0.1M) - Buffer, Sodium Nitrate (0.44M) - Precipitant, Sucrose (0.29M) - Additive, pH 4.6, LIQUID DIFFUSION at 298K, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
1.8633.82

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 28.005α = 90
b = 62.912β = 90.64
c = 60.476γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray293IMAGE PLATEMARRESEARCHMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RU2001.5418

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
12301406620
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
22.07

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 DIFFRACTIONTHROUGHOUT23014066112598.50.1730.1730.212RANDOM23.4
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]
2.88-1.94-2.73-0.15
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d23.1
c_angle_deg1.3
c_improper_angle_d0.71
c_bond_d0.005
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2002
Nucleic Acid Atoms
Solvent Atoms297
Heterogen Atoms24

Software

Software
Software NamePurpose
MAR345data collection
SCALEPACKdata scaling
CNSrefinement