9LDB

DESIGN AND SYNTHESIS OF NEW ENZYMES BASED ON THE LACTATE DEHYDROGENASE FRAMEWORK


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.4249.15

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 60.3α = 90
b = 136.39β = 90
c = 86.05γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

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

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 DIFFRACTION2.220288690.22
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_tor33.2
p_staggered_tor24.3
p_planar_tor3.1
p_scangle_it0.911
p_mcangle_it0.865
p_scbond_it0.584
p_mcbond_it0.468
p_multtor_nbd0.283
p_xhyhbond_nbd0.226
p_singtor_nbd0.195
RMS Deviations
KeyRefinement Restraint Deviation
p_orthonormal_tor33.2
p_staggered_tor24.3
p_planar_tor3.1
p_scangle_it0.911
p_mcangle_it0.865
p_scbond_it0.584
p_mcbond_it0.468
p_multtor_nbd0.283
p_xhyhbond_nbd0.226
p_singtor_nbd0.195
p_chiral_restr0.154
p_planar_d0.063
p_angle_d0.06
p_plane_restr0.022
p_bond_d0.02
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 Atoms5136
Nucleic Acid Atoms
Solvent Atoms151
Heterogen Atoms109

Software

Software
Software NamePurpose
PROLSQrefinement