X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1BATCH MODE277untagge GmhA 10 mg per ml 0.1 M Na Acetate, pH 4.6, 8% PEG 4000
Crystal Properties
Matthews coefficientSolvent content
2.3647.87

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 73.61α = 90
b = 84.61β = 90
c = 127.09γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42010-02-16MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I030.97950DiamondI03

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.6763.788.67.46.41322870

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 DIFFRACTIONTHROUGHOUT1.6742.3173739388183.780.191040.18920.22599RANDOM20.814
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]
1.250.52-1.77
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.43
r_dihedral_angle_4_deg20.341
r_dihedral_angle_3_deg14.391
r_long_range_B_refined5.723
r_long_range_B_other5.723
r_dihedral_angle_1_deg5.159
r_scangle_other4.233
r_scbond_it2.836
r_scbond_other2.835
r_mcangle_it2.394
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.43
r_dihedral_angle_4_deg20.341
r_dihedral_angle_3_deg14.391
r_long_range_B_refined5.723
r_long_range_B_other5.723
r_dihedral_angle_1_deg5.159
r_scangle_other4.233
r_scbond_it2.836
r_scbond_other2.835
r_mcangle_it2.394
r_mcangle_other2.394
r_angle_refined_deg1.792
r_mcbond_it1.755
r_mcbond_other1.747
r_angle_other_deg1.636
r_chiral_restr0.108
r_bond_refined_d0.019
r_gen_planes_refined0.012
r_bond_other_d0.01
r_gen_planes_other0.008
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5690
Nucleic Acid Atoms
Solvent Atoms699
Heterogen Atoms120

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
SCALAdata scaling
MOLREPphasing