X-RAY DIFFRACTION Experimental Data & Validation


X-ray Experimental Help

Crystallization

Crystalization Experiments
Method Lipidic Cubic Phase
Temperature 293.0
Details 0.lM tri-sodium citrate pH 5.3-5.4, 0.05M sodium thiocyanate, 29-32% PEG400, 2% (v/v) 2,5-hexanediol

Crystal Data

Unit Cell
Length (Å) Angle (°)
a = 39.38 α = 90
b = 180.04 β = 90
c = 139.84 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 (double) KB mirror pair 2015-07-06
Diffraction Radiation
Monochromator Protocol
Double Si(111) crystal SINGLE WAVELENGTH
Diffraction Detector Source
Source Type Wavelength List Synchrotron Site Beamline
SYNCHROTRON DIAMOND BEAMLINE I24 0.9686 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
1.9 33.71 99.4 0.103 -- -- 4.4 -- 39593 -- -- 28.9
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)
1.9 1.94 99.8 1.007 -- 1.5 4.4 --

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 1.9 33.708 -- 0.02 -- 39555 3726 99.41 -- 0.1717 0.1703 0.198 --
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 1.9001 1.9241 -- 111 2694 0.2973 0.3146 -- 100.0
X Ray Diffraction 1.9241 1.9494 -- 134 2681 0.2889 0.3406 -- 100.0
X Ray Diffraction 1.9494 1.9761 -- 126 2686 0.277 0.364 -- 100.0
X Ray Diffraction 1.9761 2.0044 -- 151 2637 0.2642 0.2854 -- 100.0
X Ray Diffraction 2.0044 2.0343 -- 146 2646 0.241 0.295 -- 100.0
X Ray Diffraction 2.0343 2.0661 -- 170 2658 0.2348 0.2487 -- 100.0
X Ray Diffraction 2.0661 2.0999 -- 133 2644 0.2248 0.2653 -- 99.0
X Ray Diffraction 2.0999 2.1361 -- 155 2633 0.2104 0.2366 -- 100.0
X Ray Diffraction 2.1361 2.175 -- 116 2678 0.2058 0.2295 -- 99.0
X Ray Diffraction 2.175 2.2168 -- 160 2586 0.1966 0.2091 -- 99.0
X Ray Diffraction 2.2168 2.262 -- 141 2653 0.1796 0.1831 -- 99.0
X Ray Diffraction 2.262 2.3112 -- 121 2697 0.1752 0.2253 -- 100.0
X Ray Diffraction 2.3112 2.365 -- 146 2610 0.1688 0.2523 -- 99.0
X Ray Diffraction 2.365 2.4241 -- 120 2689 0.1586 0.214 -- 99.0
X Ray Diffraction 2.4241 2.4896 -- 188 2587 0.1584 0.2076 -- 99.0
X Ray Diffraction 2.4896 2.5628 -- 127 2660 0.1506 0.1781 -- 100.0
X Ray Diffraction 2.5628 2.6455 -- 129 2676 0.1484 0.1547 -- 100.0
X Ray Diffraction 2.6455 2.74 -- 143 2617 0.1389 0.1567 -- 100.0
X Ray Diffraction 2.74 2.8497 -- 169 2666 0.1403 0.1641 -- 100.0
X Ray Diffraction 2.8497 2.9793 -- 167 2615 0.1378 0.1729 -- 99.0
X Ray Diffraction 2.9793 3.1363 -- 115 2643 0.1478 0.1535 -- 100.0
X Ray Diffraction 3.1363 3.3326 -- 125 2705 0.1451 0.1758 -- 100.0
X Ray Diffraction 3.3326 3.5897 -- 133 2669 0.1486 0.1744 -- 100.0
X Ray Diffraction 3.5897 3.9504 -- 133 2624 0.1454 0.1584 -- 99.0
X Ray Diffraction 3.9504 4.5209 -- 130 2630 0.1454 0.1899 -- 99.0
X Ray Diffraction 4.5209 5.6914 -- 127 2650 0.1693 0.188 -- 98.0
X Ray Diffraction 5.6914 33.713 -- 110 2611 0.1827 0.192 -- 97.0
RMS Deviations
Key Refinement Restraint Deviation
f_bond_d 0.01
f_dihedral_angle_d 15.865
f_chiral_restr 0.05
f_angle_d 0.811
f_plane_restr 0.005
Number of Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms Numbers
Protein Atoms 3031
Nucleic Acid Atoms 0
Heterogen Atoms 538
Solvent Atoms 157

Software

Software
Software Name Purpose
PHENIX refinement version: (1.10.1_2155: ???)
XDS data reduction version: VERSION March 1, 2015
Aimless data scaling version: version 0.5.9
PHASER phasing version: 2.5.7