X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2E1VPDB ENTRY 2E1V

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.529325% PEG 8000, 10% glycerol, 0.1M ammonium sulfate, 0.1M sodium cacodylate, 10% KCl, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.2344.82

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 52.65α = 90
b = 122.982β = 94.21
c = 70.268γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray90CCDADSC QUANTUM 3152005-11-17MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONPHOTON FACTORY BEAMLINE BL-5A1.0Photon FactoryBL-5A

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
12.25090.20.07518.43.94079532.762
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)
2.22.2859.20.2213.63

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 REPLACEMENTTHROUGHOUTPDB ENTRY 2E1V2.233.8838744202389.680.19630.193510.24829RANDOM41.543
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]
0.130.12-0.130.02
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.4
r_dihedral_angle_4_deg18.488
r_dihedral_angle_3_deg16.032
r_dihedral_angle_1_deg6.22
r_scangle_it2.746
r_scbond_it1.738
r_mcangle_it1.371
r_angle_refined_deg1.348
r_mcbond_it0.789
r_nbtor_refined0.307
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.4
r_dihedral_angle_4_deg18.488
r_dihedral_angle_3_deg16.032
r_dihedral_angle_1_deg6.22
r_scangle_it2.746
r_scbond_it1.738
r_mcangle_it1.371
r_angle_refined_deg1.348
r_mcbond_it0.789
r_nbtor_refined0.307
r_symmetry_vdw_refined0.224
r_symmetry_hbond_refined0.22
r_nbd_refined0.217
r_xyhbond_nbd_refined0.18
r_chiral_restr0.112
r_bond_refined_d0.012
r_gen_planes_refined0.004
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6932
Nucleic Acid Atoms
Solvent Atoms697
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data collection
HKL-2000data reduction
HKL-2000data scaling