X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 4MAP 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP295150 mM potassium bromide, 30% PEG 2000 MME
Crystal Properties
Matthews coefficientSolvent content
2.1141.73

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 39.435α = 90
b = 92.068β = 91.79
c = 39.489γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 300 mm CCD2013-06-26MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 21-ID-G1APS21-ID-G

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)R Sym 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
12.55099.90.0630.0630.0740.03629.84.19891-3
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Rrim I (All)Rpim I (All)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.52.541000.3330.3330.4230.2053.94.2

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 REPLACEMENTTHROUGHOUT4MAP2.546.03923155799.930.227960.225310.26855RANDOM52.601
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]
1.26-1.72-2.791.63
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.166
r_dihedral_angle_4_deg26.821
r_dihedral_angle_3_deg14.813
r_dihedral_angle_1_deg5.365
r_long_range_B_refined4.375
r_long_range_B_other4.375
r_angle_other_deg3.754
r_scangle_other2.148
r_mcangle_it2.123
r_mcangle_other2.123
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.166
r_dihedral_angle_4_deg26.821
r_dihedral_angle_3_deg14.813
r_dihedral_angle_1_deg5.365
r_long_range_B_refined4.375
r_long_range_B_other4.375
r_angle_other_deg3.754
r_scangle_other2.148
r_mcangle_it2.123
r_mcangle_other2.123
r_angle_refined_deg1.714
r_scbond_it1.306
r_scbond_other1.305
r_mcbond_it1.294
r_mcbond_other1.293
r_chiral_restr0.101
r_bond_refined_d0.016
r_gen_planes_other0.009
r_gen_planes_refined0.008
r_bond_other_d
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 Atoms2328
Nucleic Acid Atoms
Solvent Atoms26
Heterogen Atoms44

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data scaling
MOLREPphasing
HKL-3000data processing