2FA0

HMG-CoA synthase from Brassica juncea in complex with HMG-CoA and covalently bound to HMG-CoA


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.527717% PEG 20K, 0.25M TMAO, 100mM PIPES, 2mM dithiothreitol, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.2444.97

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 61.33α = 90
b = 61.33β = 90
c = 411.56γ = 120
Symmetry
Space GroupP 61 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2005-05-20MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE BM30A0.979762ESRFBM30A

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
12.495096.70.1317.4613.3916813
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)
12.492.6486.40.6693.04

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.4968.52161041610486497.740.192530.192530.188250.27232RANDOM26.204
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]
0.110.060.11-0.17
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.632
r_dihedral_angle_3_deg21.983
r_dihedral_angle_4_deg20.338
r_dihedral_angle_1_deg8.367
r_scangle_it3.702
r_scbond_it2.473
r_angle_refined_deg2.297
r_mcangle_it1.571
r_mcbond_it0.916
r_nbtor_refined0.32
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.632
r_dihedral_angle_3_deg21.983
r_dihedral_angle_4_deg20.338
r_dihedral_angle_1_deg8.367
r_scangle_it3.702
r_scbond_it2.473
r_angle_refined_deg2.297
r_mcangle_it1.571
r_mcbond_it0.916
r_nbtor_refined0.32
r_nbd_refined0.263
r_symmetry_vdw_refined0.212
r_symmetry_hbond_refined0.184
r_xyhbond_nbd_refined0.183
r_chiral_restr0.139
r_bond_refined_d0.021
r_gen_planes_refined0.008
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3510
Nucleic Acid Atoms
Solvent Atoms99
Heterogen Atoms58

Software

Software
Software NamePurpose
REFMACrefinement
NEMOdata reduction
XDSdata scaling
MOLREPphasing