8ATC

COMPLEX OF N-PHOSPHONACETYL-L-ASPARTATE WITH ASPARTATE CARBAMOYLTRANSFERASE. X-RAY REFINEMENT, ANALYSIS OF CONFORMATIONAL CHANGES AND CATALYTIC AND ALLOSTERIC MECHANISMS


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
3.2762.36

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 122.11α = 90
b = 122.11β = 90
c = 156.17γ = 120
Symmetry
Space GroupP 3 2 1

Diffraction

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

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
12.515

Refinement

Statistics
Diffraction IDStructure Solution MethodResolution (High)Resolution (Low)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTION2.580.165
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_tor31
p_staggered_tor17
p_scangle_it4
p_mcangle_it2.8
p_scbond_it2.3
p_planar_tor2
p_mcbond_it1.5
p_singtor_nbd0.2
p_multtor_nbd0.2
p_xhyhbond_nbd0.2
RMS Deviations
KeyRefinement Restraint Deviation
p_orthonormal_tor31
p_staggered_tor17
p_scangle_it4
p_mcangle_it2.8
p_scbond_it2.3
p_planar_tor2
p_mcbond_it1.5
p_singtor_nbd0.2
p_multtor_nbd0.2
p_xhyhbond_nbd0.2
p_chiral_restr0.1
p_bond_d
p_angle_d
p_angle_deg
p_planar_d
p_hb_or_metal_coord
p_plane_restr
p_xyhbond_nbd
p_transverse_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms7106
Nucleic Acid Atoms
Solvent Atoms932
Heterogen Atoms34

Software

Software
Software NamePurpose
PROLSQrefinement