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
2.2244.54

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 70.648α = 90
b = 74.186β = 90
c = 85.399γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 4mirrors2002-11-07MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 14-BM-C0.9APS14-BM-C

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
11.92597.30.621.93.5360233505121.9
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)
11.91.9797.80.3583.4

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 followed by regular refinementTHROUGHOUT1P5G1.924.853501433259175397.240.168580.16690.16690.20113RANDOM18.36
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]
-1.22-0.862.09
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.729
r_scangle_it2.875
r_scbond_it1.735
r_angle_refined_deg1.266
r_mcangle_it1.106
r_angle_other_deg0.832
r_mcbond_it0.6
r_symmetry_vdw_other0.3
r_nbd_other0.241
r_symmetry_hbond_refined0.199
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.729
r_scangle_it2.875
r_scbond_it1.735
r_angle_refined_deg1.266
r_mcangle_it1.106
r_angle_other_deg0.832
r_mcbond_it0.6
r_symmetry_vdw_other0.3
r_nbd_other0.241
r_symmetry_hbond_refined0.199
r_nbd_refined0.198
r_symmetry_vdw_refined0.19
r_xyhbond_nbd_refined0.16
r_chiral_restr0.083
r_nbtor_other0.083
r_bond_refined_d0.01
r_gen_planes_refined0.005
r_gen_planes_other0.004
r_bond_other_d0.002
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3418
Nucleic Acid Atoms
Solvent Atoms341
Heterogen Atoms17

Software

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