5FF3

HydE from T. maritima in complex with 4R-TCA


X-RAY DIFFRACTION

Starting Model(s)

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

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP293PEG4000, Lithium sulfate, CHAPS, TrisHCl
Crystal Properties
Matthews coefficientSolvent content
2.1943.95

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 51α = 90
b = 79.19β = 90
c = 86.24γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2013-07-12MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE BM30A0.979ESRFBM30A

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
11.184499.60.06712.654.5114847
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.181.2598.90.7790.71.794.3

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 REPLACEMENTTHROUGHOUT3CIW1.1843.9109463538499.670.1190.117820.14217RANDOM17.04
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]
0.74-0.01-0.74
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.299
r_sphericity_free30.371
r_dihedral_angle_4_deg18.381
r_dihedral_angle_3_deg13.401
r_sphericity_bonded9.334
r_rigid_bond_restr6.742
r_dihedral_angle_1_deg6.469
r_scangle_other3.507
r_long_range_B_refined3.454
r_long_range_B_other3.454
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.299
r_sphericity_free30.371
r_dihedral_angle_4_deg18.381
r_dihedral_angle_3_deg13.401
r_sphericity_bonded9.334
r_rigid_bond_restr6.742
r_dihedral_angle_1_deg6.469
r_scangle_other3.507
r_long_range_B_refined3.454
r_long_range_B_other3.454
r_scbond_it3.146
r_scbond_other3.146
r_angle_refined_deg2.591
r_mcangle_other2.158
r_mcangle_it2.157
r_mcbond_it1.937
r_mcbond_other1.934
r_angle_other_deg1.331
r_chiral_restr0.185
r_bond_refined_d0.025
r_gen_planes_refined0.014
r_gen_planes_other0.005
r_bond_other_d0.004
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 Atoms2757
Nucleic Acid Atoms
Solvent Atoms445
Heterogen Atoms217

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XDSdata scaling
REFMACphasing