1AJS

REFINEMENT AND COMPARISON OF THE CRYSTAL STRUCTURES OF PIG CYTOSOLIC ASPARTATE AMINOTRANSFERASE AND ITS COMPLEX WITH 2-METHYLASPARTATE


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.440MM SODIUM ACETATE (PH 5.4)/8% PEG6000
Crystal Properties
Matthews coefficientSolvent content
2.548

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 125α = 90
b = 130.8β = 90
c = 55.8γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray298AREA DETECTORXUONG-HAMLIN MULTIWIRE1990-12-01M
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RUH2R

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
11.610093.70.0611.34.211416216.1
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)
1.61.7369.90.1972.32.7

Refinement

Statistics
Diffraction IDStructure Solution MethodResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTIONISOMORPHOUS DIFFERENCE MAP1.68210889590.60.17322.8
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_tor28.7
p_staggered_tor18.2
p_scangle_it11.2
p_scbond_it7.6
p_planar_tor4.4
p_mcangle_it3.8
p_mcbond_it2.5
p_singtor_nbd0.17
p_multtor_nbd0.168
p_chiral_restr0.156
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor28.7
p_staggered_tor18.2
p_scangle_it11.2
p_scbond_it7.6
p_planar_tor4.4
p_mcangle_it3.8
p_mcbond_it2.5
p_singtor_nbd0.17
p_multtor_nbd0.168
p_chiral_restr0.156
p_xyhbond_nbd0.156
p_planar_d0.044
p_angle_d0.028
p_plane_restr0.014
p_bond_d0.013
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 Atoms6546
Nucleic Acid Atoms
Solvent Atoms325
Heterogen Atoms42

Software

Software
Software NamePurpose
SEEmodel building
PROLSQrefinement
UCSDdata reduction
FROMdata scaling