2C31

CRYSTAL STRUCTURE OF OXALYL-COA DECARBOXYLASE IN COMPLEX WITH THE COFACTOR DERIVATIVE THIAMIN-2-THIAZOLONE DIPHOSPHATE AND ADENOSINE DIPHOSPHATE


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1JSCPDB ENTRY 1JSC

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.527V/V % PEG 550MME, 100MM BIS-TRIS PH 6.5, 50MM CACL2
Crystal Properties
Matthews coefficientSolvent content
2.853.61

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 124.3α = 90
b = 124.3β = 90
c = 151.7γ = 120
Symmetry
Space GroupP 31 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHSILICON TOROIDAL MIRROR COATED WITH RHODIUM2004-07-14MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-1ESRFID23-1

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
11.7329.2499.80.117.97.1140751221.13
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)
11.731.821000.493.87.1

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1JSC1.7329.22726961269999.60.15050.15050.1749RANDOM BUT WITH TWIN RELATED REFLECTIONS IN SAME SET25.19
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]
2.812.182.81-5.63
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d22.73
c_scangle_it2.79
c_scbond_it1.875
c_mcangle_it1.673
c_angle_deg1.29298
c_mcbond_it1.052
c_improper_angle_d0.9397
c_bond_d0.006619
c_bond_d_na
c_bond_d_prot
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d22.73
c_scangle_it2.79
c_scbond_it1.875
c_mcangle_it1.673
c_angle_deg1.29298
c_mcbond_it1.052
c_improper_angle_d0.9397
c_bond_d0.006619
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 Atoms8157
Nucleic Acid Atoms
Solvent Atoms658
Heterogen Atoms110

Software

Software
Software NamePurpose
CNSrefinement
MOSFLMdata reduction
SCALAdata scaling
MOLREPphasing