1E70

2-F-glucosylated MYROSINASE FROM SINAPIS ALBA


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1E4MPDB ENTRY 1E4M

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7HANGING DROP METHOD, 12 MG/ML PROTEIN IN 30 MM HEPES, PH 6.5, 0.05 % NAN3 PRECIPITANT 66 % SAT. AMMONIUM SULFATE, 100MM TRIS-HCL PH 7.0
Crystal Properties
Matthews coefficientSolvent content
3.250

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 135.3α = 90
b = 137.2β = 90
c = 80.6γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHBENT MULTILAYER, SAGITALLY FOCUSING CRYSTAL1997-11-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-3ESRFID14-3

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
11.6534.788.50.0850.08553.390017
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.651.7476.20.350.351.83

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1E4M1.651073750375582.30.1690.195RANDOM31.8
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_tor26.3
p_staggered_tor13
p_planar_tor7.2
p_scangle_it3.1
p_mcangle_it2.2
p_scbond_it2.1
p_mcbond_it1.7
p_multtor_nbd0.298
p_xyhbond_nbd0.181
p_singtor_nbd0.171
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor26.3
p_staggered_tor13
p_planar_tor7.2
p_scangle_it3.1
p_mcangle_it2.2
p_scbond_it2.1
p_mcbond_it1.7
p_multtor_nbd0.298
p_xyhbond_nbd0.181
p_singtor_nbd0.171
p_chiral_restr0.14
p_planar_d0.042
p_angle_d0.037
p_plane_restr0.027
p_bond_d0.021
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 Atoms4016
Nucleic Acid Atoms
Solvent Atoms794
Heterogen Atoms315

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
X-PLORphasing