5G2U

Structure of BT1596,a 2-O GAG sulfatase


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
125 % PEG 4000 15 % GLYCEROL 0.1 M CITRIC ACID PH 5.0
Crystal Properties
Matthews coefficientSolvent content
2.3848.35

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 68.872α = 90
b = 68.872β = 90
c = 110.004γ = 90
Symmetry
Space GroupP 41

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELPILATUS2014-05-22MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I04-1DiamondI04-1

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
11.4344.531000.0615.17.3944032
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.431.4599.90.721.64.7

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 3B5Q1.4368.8789661468399.990.13160.130070.16048RANDOM20.242
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]
0.230.23-0.46
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.351
r_sphericity_free30.936
r_dihedral_angle_4_deg16.049
r_dihedral_angle_3_deg12.667
r_sphericity_bonded10.201
r_dihedral_angle_1_deg5.914
r_rigid_bond_restr2.55
r_mcangle_it2.329
r_scbond_it2.095
r_mcbond_it1.906
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.351
r_sphericity_free30.936
r_dihedral_angle_4_deg16.049
r_dihedral_angle_3_deg12.667
r_sphericity_bonded10.201
r_dihedral_angle_1_deg5.914
r_rigid_bond_restr2.55
r_mcangle_it2.329
r_scbond_it2.095
r_mcbond_it1.906
r_mcbond_other1.887
r_angle_refined_deg1.563
r_angle_other_deg1.008
r_chiral_restr0.102
r_bond_refined_d0.011
r_gen_planes_refined0.008
r_bond_other_d0.002
r_gen_planes_other0.002
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3536
Nucleic Acid Atoms
Solvent Atoms382
Heterogen Atoms14

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing