6TJS

GSTF1 from Alopecurus myosuroides


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1AXD 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP5.6298sodium citrate pH 5.6, Na/K tartrate 1.5-2.0 M ammonium sulfate
Crystal Properties
Matthews coefficientSolvent content
2.4549.71

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 103.695α = 90
b = 103.695β = 90
c = 78.769γ = 120
Symmetry
Space GroupP 63 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 6M2018-06-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I04-10.916DiamondI04-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rpim I (All)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
11.53521000.0340.01427.312.638156
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)
11.531.60.079

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTFREE R-VALUE1AXD1.5351.84738090188699.8510.1930.19280.205830.173
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]
0.2380.1190.238-0.773
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg26.613
r_dihedral_angle_4_deg15.103
r_dihedral_angle_3_deg13.321
r_lrange_other7.514
r_lrange_it7.51
r_scangle_other6.13
r_scangle_it6.129
r_dihedral_angle_1_deg6.068
r_mcangle_it4.339
r_mcangle_other4.337
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg26.613
r_dihedral_angle_4_deg15.103
r_dihedral_angle_3_deg13.321
r_lrange_other7.514
r_lrange_it7.51
r_scangle_other6.13
r_scangle_it6.129
r_dihedral_angle_1_deg6.068
r_mcangle_it4.339
r_mcangle_other4.337
r_scbond_it4.181
r_scbond_other4.171
r_mcbond_it3.007
r_mcbond_other3.006
r_angle_other_deg2.304
r_angle_refined_deg1.818
r_nbd_refined0.234
r_symmetry_nbd_other0.222
r_nbd_other0.191
r_nbtor_refined0.189
r_symmetry_nbd_refined0.188
r_xyhbond_nbd_refined0.163
r_chiral_restr0.102
r_symmetry_nbtor_other0.075
r_symmetry_xyhbond_nbd_refined0.072
r_bond_other_d0.034
r_gen_planes_other0.019
r_bond_refined_d0.013
r_gen_planes_refined0.012
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1522
Nucleic Acid Atoms
Solvent Atoms112
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
DIALSdata reduction
DIALSdata scaling
PHASERphasing