X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2CCJpdb entry 2CCJ

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.52930.2 M MgCl2, 0.1 M HEPES, 25 % PEG3350, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
1.9737.51

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 58.662α = 81.48
b = 73.409β = 90.1
c = 96.868γ = 90.12
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 300 mm CCDMIRROR2011-11-16MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 21-ID-D0.97886APS21-ID-D

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
12.743095.20.0713.271.93997939979-371.7
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)
12.752.898.30.411.92

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 2CCJ2.74303796337963201694.710.204120.200650.26817RANDOM57.257
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]
5.15-0.26-0.55-4.263.12-1.82
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.661
r_dihedral_angle_4_deg13.092
r_dihedral_angle_3_deg10.399
r_dihedral_angle_1_deg2.341
r_angle_refined_deg1.744
r_angle_other_deg1.108
r_chiral_restr0.101
r_bond_refined_d0.012
r_gen_planes_refined0.007
r_gen_planes_other0.004
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.661
r_dihedral_angle_4_deg13.092
r_dihedral_angle_3_deg10.399
r_dihedral_angle_1_deg2.341
r_angle_refined_deg1.744
r_angle_other_deg1.108
r_chiral_restr0.101
r_bond_refined_d0.012
r_gen_planes_refined0.007
r_gen_planes_other0.004
r_bond_other_d0.003
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms12722
Nucleic Acid Atoms
Solvent Atoms75
Heterogen Atoms120

Software

Software
Software NamePurpose
Blu-Icedata collection
MOLREPphasing
REFMACrefinement
HKL-3000data reduction
HKL-3000data scaling