1HG1

X-ray structure of the complex between Erwinia chrysanthemi L-asparaginase and D-aspartate


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
otherPREVIUOSLY PUBLISHED STRUCTURE OF ERWINIA CHRYSANTHEMI L-ASPARAGINSE (MILLER ET AL., FEBS LETT., 1993

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.440%(W/V) AMMONIUM SULFATE, 2%(V/V) PEG400, 0.1M TRIS (PH 8.5), CROSSLINKING WITH 0.1% GLUTARALDEHYDE, TRANSFER TO AMMONIUM SULFATE-FREE, 30% PEG4000, CHANGE OF THE BUFFER TO 0.1M SODIUM ACETATE
Crystal Properties
Matthews coefficientSolvent content
2.1643.05

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 105.84α = 90
b = 90.425β = 91.8
c = 126.893γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2000-11-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X9BNSLSX9B

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
11.82090.10.0827.43.3100021-3
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)
11.81.8674.70.532.1

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPREVIUOSLY PUBLISHED STRUCTURE OF ERWINIA CHRYSANTHEMI L-ASPARAGINSE (MILLER ET AL., FEBS LETT., 19931.820194454188185.50.1790.1790.204RANDOM19.6
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]
-5.84-0.5392.6223.217
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d23.02
c_scangle_it2.5
c_mcangle_it2
c_scbond_it2
c_mcbond_it1.5
c_angle_deg1.279
c_improper_angle_d0.702
c_bond_d0.0049
c_bond_d_na
c_bond_d_prot
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d23.02
c_scangle_it2.5
c_mcangle_it2
c_scbond_it2
c_mcbond_it1.5
c_angle_deg1.279
c_improper_angle_d0.702
c_bond_d0.0049
c_bond_d_na
c_bond_d_prot
c_angle_d
c_angle_d_na
c_angle_d_prot
c_angle_deg_na
c_angle_deg_prot
c_dihedral_angle_d_na
c_dihedral_angle_d_prot
c_improper_angle_d_na
c_improper_angle_d_prot
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms9361
Nucleic Acid Atoms
Solvent Atoms980
Heterogen Atoms36

Software

Software
Software NamePurpose
CNSrefinement
HKL-2000data reduction
HKL-2000data scaling