X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1QRQ1QRQ.pdb

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6.2293PEG300, sodium/potassium phosphate, sodium chloride, pH 6.2, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.957.7

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 113.231α = 90
b = 113.231β = 90
c = 142.505γ = 90
Symmetry
Space GroupI 4 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCD2005-04-23MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SA0.97910SLSX10SA

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.944.399.736582
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.9299

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 (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1QRQ.pdb1.944.33474634746183199.550.146230.146230.144780.1724RANDOM26.597
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]
-1.57-1.573.14
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.329
r_dihedral_angle_4_deg14.678
r_dihedral_angle_3_deg13.199
r_scangle_it6.982
r_dihedral_angle_1_deg5.354
r_scbond_it5.244
r_mcangle_it3.498
r_mcbond_it3.006
r_angle_refined_deg1.522
r_mcbond_other0.89
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.329
r_dihedral_angle_4_deg14.678
r_dihedral_angle_3_deg13.199
r_scangle_it6.982
r_dihedral_angle_1_deg5.354
r_scbond_it5.244
r_mcangle_it3.498
r_mcbond_it3.006
r_angle_refined_deg1.522
r_mcbond_other0.89
r_angle_other_deg0.856
r_symmetry_vdw_other0.277
r_nbd_refined0.21
r_symmetry_vdw_refined0.199
r_nbd_other0.184
r_nbtor_refined0.184
r_xyhbond_nbd_refined0.184
r_symmetry_hbond_refined0.17
r_chiral_restr0.092
r_nbtor_other0.089
r_bond_refined_d0.015
r_gen_planes_refined0.007
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2485
Nucleic Acid Atoms
Solvent Atoms213
Heterogen Atoms52

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
CCP4data scaling
PHASERphasing