X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 6OVQ 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP62951mM NADP+ (with protein), reservoir: 16% PEG 1500, 0.1M Na-Citrate, pH 6.0
Crystal Properties
Matthews coefficientSolvent content
2.8556.89

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 124.479α = 90
b = 124.479β = 90
c = 107.066γ = 90
Symmetry
Space GroupP 4 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 300 mm CCD2015-02-13MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 22-ID1.0APS22-ID

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
12.15099.90.11123.79.649578
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)
12.12.1499.40.6739

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 REPLACEMENTTHROUGHOUT6OVQ2.13546759248999.220.206220.204860.2321RANDOM38.802
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]
-2.48-2.484.96
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.461
r_dihedral_angle_4_deg14.959
r_dihedral_angle_3_deg12.388
r_dihedral_angle_1_deg6.421
r_long_range_B_refined5.21
r_long_range_B_other5.183
r_scangle_other3.756
r_mcangle_it2.821
r_mcangle_other2.82
r_scbond_it2.355
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.461
r_dihedral_angle_4_deg14.959
r_dihedral_angle_3_deg12.388
r_dihedral_angle_1_deg6.421
r_long_range_B_refined5.21
r_long_range_B_other5.183
r_scangle_other3.756
r_mcangle_it2.821
r_mcangle_other2.82
r_scbond_it2.355
r_scbond_other2.355
r_mcbond_it1.849
r_mcbond_other1.849
r_angle_refined_deg1.329
r_angle_other_deg1.244
r_chiral_restr0.059
r_bond_refined_d0.005
r_gen_planes_refined0.005
r_bond_other_d0.003
r_gen_planes_other0.001
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 Atoms4540
Nucleic Acid Atoms
Solvent Atoms156
Heterogen Atoms77

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling
PHASERphasing