1ENI

CRYSTAL STRUCTURE OF A PYRIMIDINE DIMER SPECIFIC EXCISION REPAIR ENZYME FROM BACTERIOPHAGE T4: REFINEMENT AT 1.45 ANGSTROMS AND X-RAY ANALYSIS OF THE THREE ACTIVE SITE MUTANTS


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
1.9637.23

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 41.4α = 90
b = 40.7β = 90.1
c = 37.4γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray

Refinement

Statistics
Diffraction IDStructure Solution MethodResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTION2.210254460.19
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_tor35.8
p_staggered_tor21.9
p_planar_tor1.3
p_scangle_it1.09
p_mcangle_it0.987
p_scbond_it0.639
p_mcbond_it0.585
p_xhyhbond_nbd0.256
p_multtor_nbd0.212
p_singtor_nbd0.19
RMS Deviations
KeyRefinement Restraint Deviation
p_orthonormal_tor35.8
p_staggered_tor21.9
p_planar_tor1.3
p_scangle_it1.09
p_mcangle_it0.987
p_scbond_it0.639
p_mcbond_it0.585
p_xhyhbond_nbd0.256
p_multtor_nbd0.212
p_singtor_nbd0.19
p_planar_d0.047
p_chiral_restr0.041
p_angle_d0.036
p_bond_d0.015
p_plane_restr0.007
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 Atoms1127
Nucleic Acid Atoms
Solvent Atoms111
Heterogen Atoms

Software

Software
Software NamePurpose
PROLSQrefinement