X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1JKSPDB entry 1JKS

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6.52950.1 M MES, 1.8 M Ammonium sulfate, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 295K
Crystal Properties
Matthews coefficientSolvent content
1.9135.55

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 46.883α = 90
b = 62.431β = 90
c = 88.412γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-rayCCDMARMOSAIC 300 mm CCDBe lenses2008-06-30MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 21-ID-F0.97872APS21-ID-F

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
11.353098.8412.75.7570215702120.5
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.351.497.333.35.65539

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)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 1JKS1.3529.445406954069288798.840.18530.183920.21117RANDOM17.543
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]
0.060.19-0.25
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.431
r_dihedral_angle_4_deg18.87
r_dihedral_angle_3_deg13.655
r_dihedral_angle_1_deg5.788
r_scangle_it2.728
r_scbond_it1.776
r_angle_refined_deg1.307
r_mcangle_it1.276
r_mcbond_it0.754
r_nbtor_refined0.309
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.431
r_dihedral_angle_4_deg18.87
r_dihedral_angle_3_deg13.655
r_dihedral_angle_1_deg5.788
r_scangle_it2.728
r_scbond_it1.776
r_angle_refined_deg1.307
r_mcangle_it1.276
r_mcbond_it0.754
r_nbtor_refined0.309
r_nbd_refined0.208
r_symmetry_vdw_refined0.182
r_symmetry_hbond_refined0.128
r_xyhbond_nbd_refined0.113
r_chiral_restr0.085
r_bond_refined_d0.008
r_gen_planes_refined0.004
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2470
Nucleic Acid Atoms
Solvent Atoms338
Heterogen Atoms31

Software

Software
Software NamePurpose
BLU-MAXdata collection
MOLREPphasing
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling