X-RAY DIFFRACTION Experimental Data & Validation


X-ray Experimental Help

Crystallization

Crystalization Experiments
Method Lipidic Cubic Phase
pH 5.5
Temperature 293.0
Details 0.1M MES pH 5.5, 0.2M K/Na tartrate, 27.5-40% PEG400, 0.5-1% (v/v) (+/-)-2-methyl-2,4-pentanediol

Crystal Data

Unit Cell
Length (Å) Angle (°)
a = 39.28 α = 90
b = 179.55 β = 90
c = 139.56 γ = 90
Symmetry
Space Group C 2 2 21

Diffraction

Diffraction Experiment
ID # Data Collection Temperature
1 100
Diffraction Detector
Detector Diffraction Type Details Collection Date
PIXEL DECTRIS PILATUS 6M-F (double) KB mirror pair 2014-10-03
Diffraction Radiation
Monochromator Protocol
Double Si(111) crystal SINGLE WAVELENGTH
Diffraction Detector Source
Source Type Wavelength List Synchrotron Site Beamline
SYNCHROTRON DIAMOND BEAMLINE I04 0.9795 Diamond I04

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
2.1 33.62 94.4 0.147 -- -- 5.0 -- 27609 -- -- 31.9
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)
2.1 2.16 77.7 0.959 -- 1.5 1.8 --

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
MOLECULAR REPLACEMENT 2.1 33.621 -- 1.35 -- 27587 1373 93.59 -- 0.1893 0.1879 0.2184 Copied from PDB entry 5IU4
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 2.1003 2.1754 -- 113 2146 0.3085 0.2798 -- 78.0
X Ray Diffraction 2.1754 2.2624 -- 138 2449 0.2631 0.2906 -- 90.0
X Ray Diffraction 2.2624 2.3654 -- 136 2712 0.2294 0.2743 -- 98.0
X Ray Diffraction 2.3654 2.4901 -- 162 2712 0.2094 0.2531 -- 98.0
X Ray Diffraction 2.4901 2.646 -- 125 2716 0.1856 0.2387 -- 97.0
X Ray Diffraction 2.646 2.8502 -- 165 2654 0.1795 0.1895 -- 97.0
X Ray Diffraction 2.8502 3.1368 -- 145 2664 0.1756 0.2376 -- 96.0
X Ray Diffraction 3.1368 3.5903 -- 130 2731 0.1713 0.1748 -- 96.0
X Ray Diffraction 3.5903 4.5217 -- 136 2683 0.1569 0.2187 -- 95.0
X Ray Diffraction 4.5217 33.6257 -- 123 2747 0.186 0.1915 -- 91.0
RMS Deviations
Key Refinement Restraint Deviation
f_bond_d 0.005
f_dihedral_angle_d 15.932
f_angle_d 0.421
f_plane_restr 0.003
f_chiral_restr 0.034
Number of Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms Numbers
Protein Atoms 2998
Nucleic Acid Atoms 0
Heterogen Atoms 509
Solvent Atoms 103

Software

Software
Software Name Purpose
PHENIX refinement version: (1.10.1_2155: ???)
XDS data reduction version: VERSION January 10, 2014
Aimless data scaling version: 0.3.11
PHASER phasing version: 2.5.6