2X9V

High resolution structure of TbPTR1 with trimetrexate


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.5PROTEIN BUFFER CONTAINED 20MM TRIS PH7.5. RESERVOIR CONTAINED 2.5M SODIUM ACETATE, 50MM SODIUM CITRATE PH4.5.
Crystal Properties
Matthews coefficientSolvent content
2.0540.1

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 74.56α = 90
b = 90.71β = 115.69
c = 82.46γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 2102007-12-16MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-4ESRFID14-4

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
11.331.0598.80.0915.95.62390449.96
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)
11.31.3798.60.44.65.5

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 DIFFRACTIONOTHERTHROUGHOUTNONE1.331.052269501205998.710.122590.121250.14784RANDOM10.426
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]
-0.770.041.12-0.31
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.91
r_dihedral_angle_4_deg14.904
r_dihedral_angle_3_deg12.126
r_dihedral_angle_1_deg5.784
r_scangle_it3.872
r_scbond_it2.589
r_mcangle_it1.849
r_angle_refined_deg1.405
r_angle_other_deg1.272
r_mcbond_it1.142
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.91
r_dihedral_angle_4_deg14.904
r_dihedral_angle_3_deg12.126
r_dihedral_angle_1_deg5.784
r_scangle_it3.872
r_scbond_it2.589
r_mcangle_it1.849
r_angle_refined_deg1.405
r_angle_other_deg1.272
r_mcbond_it1.142
r_rigid_bond_restr0.988
r_mcbond_other0.332
r_chiral_restr0.088
r_bond_refined_d0.01
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_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms7457
Nucleic Acid Atoms
Solvent Atoms1202
Heterogen Atoms324

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling