X-RAY DIFFRACTION Experimental Data & Validation


X-ray Experimental Help

Crystallization

Crystalization Experiments
Method Vapor Diffusion Hanging Drop
pH 7.8
Temperature 291.0
Details Ammoniumsulfate 2.70 M, pH = 7.8, saturated with para-Chloromercuribenzoic acid.

Crystal Data

Unit Cell
Length (Å) Angle (°)
a = 42.27 α = 90
b = 41.52 β = 104.59
c = 72.29 γ = 90
Symmetry
Space Group P 1 21 1

Diffraction

Diffraction Experiment
ID # Data Collection Temperature
1 100
Diffraction Detector
Detector Diffraction Type Details Collection Date
PIXEL DECTRIS PILATUS 6M Sagitally bended Si111-crystal 2017-08-12
Diffraction Radiation
Monochromator Protocol
Si(111) double crystal SINGLE WAVELENGTH
Diffraction Detector Source
Source Type Wavelength List Synchrotron Site Beamline
SYNCHROTRON BESSY BEAMLINE 14.1 0.9184 BESSY 14.1

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
1.02 41.52 98.2 -- 0.049 -- 3.63 -- 121413 -- 2.0 9.749
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)
1.02 1.08 97.5 -- 0.462 1.95 3.48 --

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 1.02 34.981 -- 1.37 -- 121409 6071 98.25 -- 0.1295 0.1286 0.1452 Random selection of 5 %
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 1.0195 1.0311 -- 193 3664 0.259 0.2463 -- 94.0
X Ray Diffraction 1.0311 1.0432 -- 197 3745 0.2428 0.2724 -- 96.0
X Ray Diffraction 1.0432 1.056 -- 203 3854 0.209 0.2211 -- 99.0
X Ray Diffraction 1.056 1.0693 -- 203 3870 0.1828 0.2185 -- 99.0
X Ray Diffraction 1.0693 1.0834 -- 203 3855 0.163 0.1783 -- 99.0
X Ray Diffraction 1.0834 1.0982 -- 203 3855 0.1448 0.1651 -- 99.0
X Ray Diffraction 1.0982 1.1139 -- 203 3851 0.1398 0.158 -- 99.0
X Ray Diffraction 1.1139 1.1306 -- 201 3816 0.1298 0.1611 -- 99.0
X Ray Diffraction 1.1306 1.1482 -- 201 3828 0.1252 0.1448 -- 98.0
X Ray Diffraction 1.1482 1.167 -- 200 3797 0.1259 0.1426 -- 97.0
X Ray Diffraction 1.167 1.1872 -- 201 3811 0.1197 0.1258 -- 98.0
X Ray Diffraction 1.1872 1.2088 -- 206 3921 0.1134 0.142 -- 100.0
X Ray Diffraction 1.2088 1.232 -- 202 3840 0.1122 0.1393 -- 99.0
X Ray Diffraction 1.232 1.2572 -- 203 3845 0.1155 0.1353 -- 99.0
X Ray Diffraction 1.2572 1.2845 -- 204 3883 0.109 0.1327 -- 99.0
X Ray Diffraction 1.2845 1.3144 -- 202 3842 0.1076 0.1223 -- 99.0
X Ray Diffraction 1.3144 1.3472 -- 203 3850 0.1075 0.1292 -- 98.0
X Ray Diffraction 1.3472 1.3837 -- 202 3833 0.1079 0.125 -- 98.0
X Ray Diffraction 1.3837 1.4244 -- 198 3763 0.1052 0.1259 -- 97.0
X Ray Diffraction 1.4244 1.4704 -- 204 3881 0.1048 0.1228 -- 100.0
X Ray Diffraction 1.4704 1.5229 -- 206 3911 0.1044 0.1243 -- 99.0
X Ray Diffraction 1.5229 1.5839 -- 204 3878 0.1055 0.1331 -- 99.0
X Ray Diffraction 1.5839 1.656 -- 204 3880 0.109 0.1253 -- 99.0
X Ray Diffraction 1.656 1.7433 -- 203 3863 0.1134 0.1271 -- 98.0
X Ray Diffraction 1.7433 1.8525 -- 203 3846 0.1174 0.1304 -- 98.0
X Ray Diffraction 1.8525 1.9955 -- 197 3745 0.1244 0.1293 -- 96.0
X Ray Diffraction 1.9955 2.1963 -- 206 3908 0.1247 0.126 -- 99.0
X Ray Diffraction 2.1963 2.514 -- 202 3846 0.1311 0.1355 -- 98.0
X Ray Diffraction 2.514 3.1671 -- 205 3892 0.1465 0.1869 -- 98.0
X Ray Diffraction 3.1671 35.0016 -- 209 3965 0.1379 0.1518 -- 98.0
RMS Deviations
Key Refinement Restraint Deviation
f_chiral_restr 0.088
f_angle_d 1.06
f_plane_restr 0.008
f_bond_d 0.008
f_dihedral_angle_d 15.315
Number of Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms Numbers
Protein Atoms 2010
Nucleic Acid Atoms 0
Heterogen Atoms 37
Solvent Atoms 243

Software

Software
Software Name Purpose
PHENIX refinement version: (1.10.1_2155: ???)
XDS data reduction
XDS data scaling
PHASER phasing
Coot model building