1TLC

THYMIDYLATE SYNTHASE COMPLEXED WITH DGMP AND FOLATE ANALOG 1843U89


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.5952.52

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 127.14α = 90
b = 127.14β = 90
c = 67.86γ = 120
Symmetry
Space GroupP 63

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-rayDIFFRACTOMETERENRAF-NONIUS FAST1993-03-12
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
11.5418

Data Collection

Refinement

Statistics
Diffraction IDStructure Solution MethodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTION2.115343230.1823
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_orthonormal_tor25.1
p_staggered_tor20.2
p_scbond_it5.48
p_scangle_it5.07
p_planar_tor3.6
p_mcangle_it2.918
p_mcbond_it1.868
p_chiral_restr0.28
p_singtor_nbd0.207
p_multtor_nbd0.196
RMS Deviations
KeyRefinement Restraint Deviation
p_orthonormal_tor25.1
p_staggered_tor20.2
p_scbond_it5.48
p_scangle_it5.07
p_planar_tor3.6
p_mcangle_it2.918
p_mcbond_it1.868
p_chiral_restr0.28
p_singtor_nbd0.207
p_multtor_nbd0.196
p_xhyhbond_nbd0.132
p_angle_d0.06
p_planar_d0.047
p_bond_d0.022
p_plane_restr0.016
p_angle_deg
p_hb_or_metal_coord
p_xyhbond_nbd
p_transverse_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4306
Nucleic Acid Atoms
Solvent Atoms166
Heterogen Atoms120

Software

Software
Software NamePurpose
GPRLSArefinement
MADNESdata reduction
PROCORdata reduction
FBSCALEdata reduction