6GSX | pdb_00006gsx

FIRST-SPHERE AND SECOND-SPHERE ELECTROSTATIC EFFECTS IN THE ACTIVE SITE OF A CLASS MU GLUTATHIONE TRANSFERASE


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.347

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 87.84α = 90
b = 69.22β = 105.9
c = 81.32γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-rayAREA DETECTORSIEMENS1994-04-18M
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
11.915099.80.072.5536475

Refinement

Statistics
Diffraction IDStructure Solution MethodResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Work (Depositor)R-Free (Depositor)Mean Isotropic B
X-RAY DIFFRACTION1.91642919892.10.15222.65
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_transverse_tor18.1
p_staggered_tor17.7
p_planar_tor4
p_scangle_it2.798
p_scbond_it1.779
p_mcangle_it1.575
p_mcbond_it0.953
p_xyhbond_nbd0.236
p_chiral_restr0.225
p_singtor_nbd0.196
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor18.1
p_staggered_tor17.7
p_planar_tor4
p_scangle_it2.798
p_scbond_it1.779
p_mcangle_it1.575
p_mcbond_it0.953
p_xyhbond_nbd0.236
p_chiral_restr0.225
p_singtor_nbd0.196
p_multtor_nbd0.196
p_planar_d0.043
p_angle_d0.037
p_plane_restr0.023
p_bond_d0.018
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3634
Nucleic Acid Atoms
Solvent Atoms448
Heterogen Atoms85

Software

Software
Software NamePurpose
GPRLSArefinement
XENGENdata reduction
XENGENdata scaling