X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1P5G 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.5293Na K tartrate, Hepes, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.2344.87

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 70.896α = 90
b = 74.307β = 90
c = 85.476γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS IVOsmic MaxFlux2002-07-28MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RUH3R1.54

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
1210097.10.04529.24.8312643035734.9
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)
122.0796.40.2555.9

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 DIFFRACTIONrigid body refinement followed by regular refinementTHROUGHOUT1P5G255.93032528796152697.190.16920.165310.163360.20349RANDOM26.462
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]
-1.05-12.04
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.948
r_scangle_it2.677
r_scbond_it1.56
r_angle_refined_deg1.233
r_mcangle_it0.992
r_angle_other_deg0.819
r_mcbond_it0.525
r_symmetry_vdw_other0.266
r_nbd_other0.236
r_nbd_refined0.194
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.948
r_scangle_it2.677
r_scbond_it1.56
r_angle_refined_deg1.233
r_mcangle_it0.992
r_angle_other_deg0.819
r_mcbond_it0.525
r_symmetry_vdw_other0.266
r_nbd_other0.236
r_nbd_refined0.194
r_symmetry_vdw_refined0.16
r_symmetry_hbond_refined0.15
r_xyhbond_nbd_refined0.148
r_nbtor_other0.082
r_chiral_restr0.076
r_bond_refined_d0.009
r_gen_planes_refined0.004
r_gen_planes_other0.003
r_bond_other_d0.002
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3453
Nucleic Acid Atoms
Solvent Atoms310
Heterogen Atoms17

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
SCALEPACKdata scaling
CNSphasing