Experiment: 6QSA

 6QSA

Cryogenic temperature structure of blue light-irradiated AtPhot2LOV2 recorded after an accumulated dose of 48 kGy


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 4EEP 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP629312-17% PEG8000 0.2 M Calcium Acetate 0.1 M MES
Crystal Properties
Matthews coefficientSolvent content
1.7830.82

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 40.324α = 90
b = 40.324β = 90
c = 131.281γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2016-02-02MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID290.976ESRFID29

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)CC (Half)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
11.738.5599.80.99810.396.241265929.08
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.71.7698.80.7911.736.45

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT4EEP1.738.551204861999.840.190880.189610.21629RANDOM23.729
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]
0.850.85-1.7
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.563
r_dihedral_angle_4_deg24.316
r_dihedral_angle_3_deg12.722
r_dihedral_angle_1_deg6.509
r_long_range_B_refined4.252
r_long_range_B_other4.144
r_scangle_other2.405
r_mcangle_it1.77
r_mcangle_other1.769
r_angle_refined_deg1.642
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms955
Nucleic Acid Atoms
Solvent Atoms92
Heterogen Atoms31

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing