X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2BITPDB ENTRY 2BIT

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.329130% PEG4000, pH 7.3, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Crystal Properties
Matthews coefficientSolvent content
1.9938.29

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 57.154α = 90
b = 57.154β = 90
c = 87.238γ = 90
Symmetry
Space GroupP 41 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 4r2008-04-18MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE BM30AESRFBM30A

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.5527.21000.0596.8205632056314
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.551.591000.2916.26.2

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 2BIT1.5525.92205632056310901000.139780.137620.1816RANDOM5.614
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]
0.110.11-0.22
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.34
r_dihedral_angle_4_deg18.177
r_dihedral_angle_3_deg10.678
r_dihedral_angle_1_deg6.488
r_scangle_it2.217
r_scbond_it1.459
r_angle_refined_deg1.383
r_mcangle_it0.949
r_angle_other_deg0.86
r_mcbond_it0.659
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.34
r_dihedral_angle_4_deg18.177
r_dihedral_angle_3_deg10.678
r_dihedral_angle_1_deg6.488
r_scangle_it2.217
r_scbond_it1.459
r_angle_refined_deg1.383
r_mcangle_it0.949
r_angle_other_deg0.86
r_mcbond_it0.659
r_mcbond_other0.233
r_chiral_restr0.092
r_bond_refined_d0.013
r_gen_planes_refined0.006
r_bond_other_d0.003
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1238
Nucleic Acid Atoms
Solvent Atoms370
Heterogen Atoms36

Software

Software
Software NamePurpose
DNAdata collection
X-PLORmodel building
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
X-PLORphasing