X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3QWIpdb entry 3QWI

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP729330% (W/V) PEG 2000 MME, 0.1M KCNS, 5mM NADP, Crystals soaked for 24 hours in: 30% (W/V) PEG 2000 MME, 0.1M KCNS, 1mM NADP, 5% (V/V) DMSO, 2 mM biochanin A , pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.1141.68

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 62.43α = 90
b = 115.28β = 102.93
c = 69.6γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 2MPlatinum coated cylindrical mirror2010-07-16MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONELETTRA BEAMLINE 5.2R1.2ELETTRA5.2R

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
12.33576.70.033192.33269532695-339.2
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)
12.32.3650.10.2126.632.271574

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 3QWI2.533.432568025680135281.280.168530.168530.166410.20801RANDOM27.813
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]
-1.64-1.282.54-1.47
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.711
r_dihedral_angle_3_deg14.533
r_dihedral_angle_4_deg10.602
r_dihedral_angle_1_deg5.661
r_angle_refined_deg1.406
r_angle_other_deg1.237
r_chiral_restr0.073
r_bond_refined_d0.01
r_gen_planes_refined0.006
r_bond_other_d0.005
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.711
r_dihedral_angle_3_deg14.533
r_dihedral_angle_4_deg10.602
r_dihedral_angle_1_deg5.661
r_angle_refined_deg1.406
r_angle_other_deg1.237
r_chiral_restr0.073
r_bond_refined_d0.01
r_gen_planes_refined0.006
r_bond_other_d0.005
r_gen_planes_other0.004
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms7843
Nucleic Acid Atoms
Solvent Atoms197
Heterogen Atoms254

Software

Software
Software NamePurpose
XRD1data collection
PHASERphasing
REFMACrefinement
XDSdata reduction
XSCALEdata scaling