5FF4

HydE from T. maritima in complex with (2R,4R)-TMeTDA


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3IIX 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP293PEG4000, Lithium sulfate, CHAPS, TrisHCl
Crystal Properties
Matthews coefficientSolvent content
2.1342.28

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 51.11α = 90
b = 79.38β = 90
c = 86.16γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2014-05-05MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE BM30A0.920ESRFBM30A

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.354498.712.332.777389
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)
11.351.430.575

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 REPLACEMENTTHROUGHOUT3IIX1.3543.0873521386899.730.117520.115730.15276RANDOM19.493
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]
0.670.3-0.98
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free39.888
r_dihedral_angle_2_deg34.509
r_dihedral_angle_4_deg19.639
r_dihedral_angle_3_deg12.688
r_sphericity_bonded10.129
r_rigid_bond_restr6.425
r_dihedral_angle_1_deg6.28
r_long_range_B_refined3.828
r_long_range_B_other3.828
r_scangle_other3.294
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free39.888
r_dihedral_angle_2_deg34.509
r_dihedral_angle_4_deg19.639
r_dihedral_angle_3_deg12.688
r_sphericity_bonded10.129
r_rigid_bond_restr6.425
r_dihedral_angle_1_deg6.28
r_long_range_B_refined3.828
r_long_range_B_other3.828
r_scangle_other3.294
r_scbond_it2.94
r_scbond_other2.938
r_angle_refined_deg2.36
r_mcangle_it2.286
r_mcangle_other2.286
r_mcbond_it2.157
r_mcbond_other2.154
r_angle_other_deg1.232
r_chiral_restr0.213
r_bond_refined_d0.025
r_gen_planes_refined0.013
r_bond_other_d0.003
r_gen_planes_other0.002
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2742
Nucleic Acid Atoms
Solvent Atoms509
Heterogen Atoms218

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XDSdata scaling
REFMACphasing