X-RAY DIFFRACTION Experimental Data & Validation


X-ray Experimental Help

Crystallization

Crystalization Experiments
Method Vapor Diffusion Sitting Drop
pH 7
Temperature 293.0
Details 0.1 M TrisHCL, pH 7.0 32% PEG200 0.05 M Li2SO4

Crystal Data

Unit Cell
Length (Å) Angle (°)
a = 70.22 α = 90
b = 70.22 β = 90
c = 122.26 γ = 120
Symmetry
Space Group P 32 2 1

Diffraction

Diffraction Experiment
ID # Data Collection Temperature
1 100
Diffraction Detector
Detector Diffraction Type Details Collection Date
PIXEL DECTRIS PILATUS3 S 6M -- 2017-10-19
Diffraction Radiation
Monochromator Protocol
-- SINGLE WAVELENGTH
Diffraction Detector Source
Source Type Wavelength List Synchrotron Site Beamline
SYNCHROTRON DIAMOND BEAMLINE I24 0.978860 Diamond I24

Data Collection

Overall
Resolution (High) Resolution (Low) Percent Possible (Observed) R Merge I (Observed) R Sym I (Observed) Net I Over Average Sigma (I) Redundancy Number Reflections (All) Number Reflections (Observed) Observed Criterion Sigma (F) Observed Criterion Sigma (I) B (Isotropic) From Wilson Plot
2.05 43.15 99.92 0.127 -- -- 39.5 -- 22528 -- -- --
High Resolution Shell
Resolution (High) Resolution (Low) Percent Possible (All) R Merge I (Observed) R-Sym I (Observed) Mean I Over Sigma (Observed) Redundancy Number Unique Reflections (All)
2.05 2.12 -- -- -- -- -- --

Refinement

Statistics
Structure Solution Method Refinement High Resolution Refinement Low Resolution Cut-off Sigma (I) Cut-off Sigma (F) Number of Reflections (All) Number of Reflections (Observed) Number of Reflections (R-Free) Percent Reflections (Observed) R-Factor (All) R-Factor (Observed) R-Work R-Free R-Free Selection Details
SAD 2.05 43.15 -- 0.0 -- 21557 1071 99.91 -- 0.2206 0.2179 0.2793 RANDOM
High Resolution Shell
Refinement method Shell Resolution (High) Shell Resolution (Low) # of Reflections (Observed) # of Reflections (R-Free) # of Reflections (R-Work) R-Factor (R-Work) R-Factor (R-Free) R-Factor (R-Free Error) Percent Reflections (Observed)
X Ray Diffraction 2.05 2.1 -- 97 1550 0.341 0.376 0.0 99.82
Temperature Factor Modeling
Temperature Factor Value
Mean Isotropic B 57.123
Anisotropic B[1][1] -0.84
Anisotropic B[1][2] -0.42
Anisotropic B[1][3] 0.0
Anisotropic B[2][2] -0.84
Anisotropic B[2][3] 0.0
Anisotropic B[3][3] 2.73
RMS Deviations
Key Refinement Restraint Deviation
r_dihedral_angle_3_deg 16.869
r_dihedral_angle_1_deg 6.531
r_dihedral_angle_2_deg 32.184
r_gen_planes_refined 0.009
r_angle_refined_deg 1.722
r_bond_refined_d 0.01
r_bond_other_d 0.002
r_chiral_restr 0.074
r_gen_planes_other 0.001
r_angle_other_deg 1.304
r_dihedral_angle_4_deg 24.469
Number of Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms Numbers
Protein Atoms 2369
Nucleic Acid Atoms 0
Heterogen Atoms 26
Solvent Atoms 27

Software

Software
Software Name Purpose
REFMAC refinement version: 5.8.0253
PDB_EXTRACT data extraction version: 3.25
XSCALE data scaling
SHELXCD phasing
XDS data reduction