X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1KNBPDB ENTRY 1KNB

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
14100 MM SODIUM ACETATE 25 % (V/V) GLYCEROL 1-1.5 M AMMONIUM SULPHATE PH 4.0 WITH ACETIC ACID
Crystal Properties
Matthews coefficientSolvent content
2.9658

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 95.35α = 90
b = 95.35β = 90
c = 48.8γ = 120
Symmetry
Space GroupP 3 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCH1997-04-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID2ESRFID2

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
11.5110.9791.80.0737.34.73682013.2
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)
11.511.5955.30.1723.61.4

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1KNB1.5110.9735701111991.80.1090.143RANDOM23.07
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]
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor30.7
p_staggered_tor11.6
p_scangle_it10.864
p_scbond_it9.208
p_mcangle_it6.892
p_mcbond_it5.846
p_planar_tor4.9
p_xhyhbond_nbd0.3
p_multtor_nbd0.263
p_singtor_nbd0.176
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor30.7
p_staggered_tor11.6
p_scangle_it10.864
p_scbond_it9.208
p_mcangle_it6.892
p_mcbond_it5.846
p_planar_tor4.9
p_xhyhbond_nbd0.3
p_multtor_nbd0.263
p_singtor_nbd0.176
p_xyhbond_nbd0.112
p_chiral_restr0.105
p_plane_restr0.0264
p_hb_or_metal_coord0.02
p_bond_d0.016
p_planar_d0.015
p_angle_d0.014
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1508
Nucleic Acid Atoms
Solvent Atoms305
Heterogen Atoms10

Software

Software
Software NamePurpose
AMoREphasing
REFMACrefinement
MOSFLMdata reduction
CCP4data scaling