X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1JB0PDB entry 1JB0

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.42770.008 M MAGNESIUM SULFATE, 0.005 M MES PH 6.4, 0.02% BETA-DODECYLMALTOSIDE, Batch nanocrystallization, temperature 277K

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 281α = 90
b = 281β = 90
c = 165.2γ = 120
Symmetry
Space GroupP 63

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray288PNCCDCFEL-ASG MULTIPURPOSE (CAMP)KB MIRRORS2009-12-13MSINGLE WAVELENGTH
21x-ray100CCDADSC QUANTUM 315r2010-07-16MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1FREE ELECTRON LASERSLAC LCLS BEAMLINE AMOSLAC LCLSAMO
2SYNCHROTRONALS BEAMLINE 8.2.2ALS8.2.2

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
1,28.66243.4791.5211.1173866776111-3-3
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1,28.66970.52.7511474

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 (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB entry 1JB08.98481.126677540418798.50.251180.251850.2318RANDOM46.257
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]
36.8736.87-73.73
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms17393
Nucleic Acid Atoms
Solvent Atoms200
Heterogen Atoms6603

Software

Software
Software NamePurpose
LCLSdata collection
CASSdata collection
IDLdata collection
REFMACrefinement
CrystFELdata reduction
Montedata scaling
REFMACphasing