4GTC

T. Maritima FDTS (E144R mutant) plus FAD


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1O26PDB ENTRY 1O26

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP829550-60% PEG 200 and 100mM Tris HCL (pH 8.0), VAPOR DIFFUSION, HANGING DROP, temperature 295K
Crystal Properties
Matthews coefficientSolvent content
2.0439.81

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 54.13α = 90
b = 117.06β = 90
c = 142.07γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 325 mm CCDmirrors2010-07-27MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL9-20.9809SSRLBL9-2

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
11.973098.60.0616.44.26393963939
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)
11.972.0299.60.8861.64.34737

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONRigid Body refinementTHROUGHOUTPDB ENTRY 1O261.9729.266063660636323998.720.195430.193310.23573RANDOM35.199
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]
2.43-0.89-1.54
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.434
r_dihedral_angle_4_deg19.888
r_dihedral_angle_3_deg16.091
r_dihedral_angle_1_deg6.379
r_scangle_it3.549
r_scbond_it2.317
r_angle_refined_deg1.638
r_mcangle_it1.402
r_angle_other_deg0.966
r_mcbond_it0.821
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.434
r_dihedral_angle_4_deg19.888
r_dihedral_angle_3_deg16.091
r_dihedral_angle_1_deg6.379
r_scangle_it3.549
r_scbond_it2.317
r_angle_refined_deg1.638
r_mcangle_it1.402
r_angle_other_deg0.966
r_mcbond_it0.821
r_mcbond_other0.243
r_chiral_restr0.097
r_bond_refined_d0.016
r_gen_planes_refined0.007
r_bond_other_d0.001
r_gen_planes_other0.001
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms7261
Nucleic Acid Atoms
Solvent Atoms265
Heterogen Atoms194

Software

Software
Software NamePurpose
Blu-Icedata collection
REFMACrefinement
XDSdata reduction
XDSdata scaling
REFMACphasing