X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2MBW 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP2930.1 M Tris-HCl, 1 mM EDTA, pH 7.4 2.56 M Ammonium Sulfate
Crystal Properties
Matthews coefficientSolvent content
1.8232.41

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 34.816α = 90
b = 29.321β = 105.74
c = 63.923γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 200K2013-11-03MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU MICROMAX-007 HF1.54178

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)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
11.7950970.0270.0330.01849.1311655
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.791.8291.90.0420.0540.0330.9952

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 REPLACEMENTTHROUGHOUT2MBW1.79501108655696.810.15890.15660.2048RANDOM14.844
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]
-0.26-0.120.71-0.33
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.464
r_dihedral_angle_4_deg16.489
r_dihedral_angle_3_deg13.276
r_dihedral_angle_1_deg5.22
r_mcangle_it2.241
r_angle_refined_deg1.999
r_mcbond_it1.601
r_mcbond_other1.446
r_angle_other_deg1.08
r_chiral_restr0.139
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.464
r_dihedral_angle_4_deg16.489
r_dihedral_angle_3_deg13.276
r_dihedral_angle_1_deg5.22
r_mcangle_it2.241
r_angle_refined_deg1.999
r_mcbond_it1.601
r_mcbond_other1.446
r_angle_other_deg1.08
r_chiral_restr0.139
r_bond_refined_d0.019
r_gen_planes_refined0.01
r_gen_planes_other0.004
r_bond_other_d0.003
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1218
Nucleic Acid Atoms
Solvent Atoms96
Heterogen Atoms53

Software

Software
Software NamePurpose
HKL-2000data scaling
PHASERphasing
REFMACrefinement
PDB_EXTRACTdata extraction