X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2IW2PDB ENTRY 2iw2

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP72981.5M sodium/potassium phosphate, 0.05M sodium chloride, 0.02% sodium acide, 0.02M dithiothreitol, 0.02M manganese chloride, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.7455.16

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 103.89α = 90
b = 108.96β = 90
c = 212.01γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMAR CCD 165 mm2004-02-28MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONBESSY BEAMLINE 14.1BESSY14.1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)R Sym 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
12.4537.5399.70.0410.04126.24.14444294442931.3
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.452.51000.140.149.74.162626

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 (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 2iw22.4536.94444264442622211000.180.180.1780.231RANDOM41.144
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]
0.91-2.421.5
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.431
r_dihedral_angle_4_deg18.634
r_dihedral_angle_3_deg16.054
r_dihedral_angle_1_deg6.136
r_mcangle_it1.635
r_scangle_it1.564
r_angle_refined_deg1.393
r_scbond_it1.058
r_mcbond_it1.036
r_symmetry_vdw_refined0.321
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.431
r_dihedral_angle_4_deg18.634
r_dihedral_angle_3_deg16.054
r_dihedral_angle_1_deg6.136
r_mcangle_it1.635
r_scangle_it1.564
r_angle_refined_deg1.393
r_scbond_it1.058
r_mcbond_it1.036
r_symmetry_vdw_refined0.321
r_nbtor_refined0.303
r_symmetry_hbond_refined0.267
r_nbd_refined0.205
r_xyhbond_nbd_refined0.133
r_chiral_restr0.095
r_bond_refined_d0.013
r_gen_planes_refined0.005
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms7432
Nucleic Acid Atoms
Solvent Atoms301
Heterogen Atoms19

Software

Software
Software NamePurpose
REFMACrefinement
PDB_EXTRACTdata extraction
MAR345data collection
XDSdata reduction
XSCALEdata scaling