1GSQ

THREE-DIMENSIONAL STRUCTURE, CATALYTIC PROPERTIES AND EVOLUTION OF A SIGMA CLASS GLUTATHIONE TRANSFERASE FROM SQUID, A PROGENITOR OF THE LENS-CRYSTALLINS OF CEPHALOPODS


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
3.1761.16

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 72.76α = 90
b = 72.76β = 90
c = 94.63γ = 120
Symmetry
Space GroupP 31 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-rayAREA DETECTORELECTRONICS COMPUTING TECHNOLOGIES1993-01-11
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1

Data Collection

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 DIFFRACTION2.4648302750.1827.64
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_tor25.9
p_staggered_tor22.4
p_planar_tor3.5
p_scangle_it1.371
p_mcangle_it0.942
p_scbond_it0.888
p_mcbond_it0.55
p_xhyhbond_nbd0.227
p_chiral_restr0.221
p_multtor_nbd0.22
RMS Deviations
KeyRefinement Restraint Deviation
p_orthonormal_tor25.9
p_staggered_tor22.4
p_planar_tor3.5
p_scangle_it1.371
p_mcangle_it0.942
p_scbond_it0.888
p_mcbond_it0.55
p_xhyhbond_nbd0.227
p_chiral_restr0.221
p_multtor_nbd0.22
p_singtor_nbd0.205
p_angle_d0.036
p_planar_d0.033
p_plane_restr0.021
p_bond_d0.018
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 Atoms1598
Nucleic Acid Atoms
Solvent Atoms154
Heterogen Atoms32

Software

Software
Software NamePurpose
GPRLSArefinement
PROLSQrefinement
XENGENdata reduction