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 = 39.43 α = 90
b = 179.6 β = 90
c = 139.85 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 2014-08-07
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
1.72 33.73 93.3 0.111 -- -- 3.1 -- 49406 -- -- 17.7
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)
1.72 1.75 93.5 0.994 -- 1.5 3.0 --

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 1.72 33.733 -- 0.01 -- 49292 4682 93.01 -- 0.1687 0.1671 0.1996 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 1.72 1.7396 -- 174 2982 0.3137 0.3511 -- 94.0
X Ray Diffraction 1.7396 1.76 -- 153 2984 0.3045 0.2921 -- 92.0
X Ray Diffraction 1.76 1.7815 -- 143 3018 0.281 0.3543 -- 92.0
X Ray Diffraction 1.7815 1.804 -- 172 3032 0.2703 0.2888 -- 94.0
X Ray Diffraction 1.804 1.8278 -- 162 2951 0.2478 0.2867 -- 94.0
X Ray Diffraction 1.8278 1.8528 -- 158 3034 0.2422 0.2718 -- 93.0
X Ray Diffraction 1.8528 1.8793 -- 160 3060 0.2392 0.2722 -- 94.0
X Ray Diffraction 1.8793 1.9073 -- 124 2963 0.2314 0.2194 -- 93.0
X Ray Diffraction 1.9073 1.9371 -- 152 3024 0.209 0.2606 -- 93.0
X Ray Diffraction 1.9371 1.9689 -- 143 3088 0.2084 0.2347 -- 94.0
X Ray Diffraction 1.9689 2.0028 -- 163 2923 0.189 0.2286 -- 93.0
X Ray Diffraction 2.0028 2.0392 -- 171 3018 0.1862 0.1952 -- 93.0
X Ray Diffraction 2.0392 2.0785 -- 169 3067 0.1797 0.1971 -- 93.0
X Ray Diffraction 2.0785 2.1209 -- 172 3000 0.1696 0.2346 -- 95.0
X Ray Diffraction 2.1209 2.167 -- 147 3027 0.1612 0.1798 -- 93.0
X Ray Diffraction 2.167 2.2174 -- 178 2947 0.1567 0.183 -- 92.0
X Ray Diffraction 2.2174 2.2728 -- 152 3043 0.1552 0.1621 -- 95.0
X Ray Diffraction 2.2728 2.3343 -- 150 3068 0.1481 0.2394 -- 93.0
X Ray Diffraction 2.3343 2.4029 -- 145 2964 0.1483 0.2221 -- 93.0
X Ray Diffraction 2.4029 2.4805 -- 184 2979 0.1439 0.1987 -- 91.0
X Ray Diffraction 2.4805 2.5691 -- 145 2990 0.1415 0.1716 -- 93.0
X Ray Diffraction 2.5691 2.6719 -- 138 3065 0.1359 0.1361 -- 94.0
X Ray Diffraction 2.6719 2.7935 -- 187 3000 0.1398 0.1808 -- 93.0
X Ray Diffraction 2.7935 2.9407 -- 185 2940 0.1438 0.1954 -- 93.0
X Ray Diffraction 2.9407 3.1248 -- 146 2959 0.1483 0.1637 -- 92.0
X Ray Diffraction 3.1248 3.3659 -- 133 3041 0.1528 0.1685 -- 93.0
X Ray Diffraction 3.3659 3.7042 -- 169 2959 0.1436 0.1865 -- 92.0
X Ray Diffraction 3.7042 4.2393 -- 135 3032 0.1441 0.1823 -- 93.0
X Ray Diffraction 4.2393 5.3377 -- 149 3004 0.1536 0.177 -- 92.0
X Ray Diffraction 5.3377 33.7397 -- 123 2960 0.1748 0.1962 -- 91.0
RMS Deviations
Key Refinement Restraint Deviation
f_plane_restr 0.005
f_angle_d 0.822
f_dihedral_angle_d 15.44
f_chiral_restr 0.049
f_bond_d 0.009
Number of Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms Numbers
Protein Atoms 2998
Nucleic Acid Atoms 0
Heterogen Atoms 499
Solvent Atoms 164

Software

Software
Software Name Purpose
PHENIX refinement version: (1.10.1_2155: ???)
XDS data reduction version: Version January 10, 2014
Aimless data scaling version: 0.3.6
PHASER phasing version: 2.5.6