X-RAY DIFFRACTION Experimental Data & Validation


X-ray Experimental Help

Crystallization

Crystalization Experiments
Method Vapor Diffusion Sitting Drop
Temperature 296.0
Details 4.8M Sodium formate, 0.1M Sodium acetate pH 4.5

Crystal Data

Unit Cell
Length (Å) Angle (°)
a = 94.31 α = 90
b = 94.31 β = 90
c = 101.91 γ = 120
Symmetry
Space Group P 32 2 1

Diffraction

Diffraction Experiment
ID # Data Collection Temperature
1 103
Diffraction Detector
Detector Diffraction Type Details Collection Date
CCD ADSC QUANTUM 315 -- 2016-09-23
Diffraction Radiation
Monochromator Protocol
-- SINGLE WAVELENGTH
Diffraction Detector Source
Source Type Wavelength List Synchrotron Site Beamline
SYNCHROTRON PAL/PLS BEAMLINE 5C (4A) 0.979 PAL/PLS 5C (4A)

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
2.4 50 100.0 -- -- -- 9.7 -- 20907 -- -- --
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)
2.4 2.5 -- -- -- -- -- --

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 2.401 43.23 -- 1.38 -- 20901 1991 99.83 -- 0.2073 0.2043 0.2344 --
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 2.4007 2.4608 -- 139 1310 0.2593 0.3012 -- 98.0
X Ray Diffraction 2.4608 2.5273 -- 138 1337 0.2489 0.277 -- 100.0
X Ray Diffraction 2.5273 2.6017 -- 141 1318 0.2337 0.2589 -- 100.0
X Ray Diffraction 2.6017 2.6856 -- 144 1346 0.2194 0.2805 -- 100.0
X Ray Diffraction 2.6856 2.7816 -- 141 1340 0.2288 0.2757 -- 100.0
X Ray Diffraction 2.7816 2.8929 -- 135 1328 0.247 0.2707 -- 100.0
X Ray Diffraction 2.8929 3.0246 -- 147 1338 0.2304 0.2841 -- 100.0
X Ray Diffraction 3.0246 3.184 -- 136 1334 0.2274 0.2772 -- 100.0
X Ray Diffraction 3.184 3.3834 -- 145 1362 0.2253 0.2521 -- 100.0
X Ray Diffraction 3.3834 3.6445 -- 143 1353 0.2028 0.2509 -- 100.0
X Ray Diffraction 3.6445 4.011 -- 143 1345 0.179 0.2347 -- 100.0
X Ray Diffraction 4.011 4.5909 -- 145 1367 0.1589 0.1851 -- 100.0
X Ray Diffraction 4.5909 5.7819 -- 148 1382 0.1861 0.1841 -- 100.0
X Ray Diffraction 5.7819 43.2367 -- 146 1450 0.2218 0.2354 -- 99.0
RMS Deviations
Key Refinement Restraint Deviation
f_dihedral_angle_d 17.161
f_angle_d 0.674
f_bond_d 0.005
f_plane_restr 0.004
f_chiral_restr 0.043
Number of Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms Numbers
Protein Atoms 2201
Nucleic Acid Atoms 0
Heterogen Atoms 0
Solvent Atoms 38

Software

Software
Software Name Purpose
PHENIX refinement version: (1.10.1_2155: ???)
HKL-2000 data reduction
HKL-2000 data scaling
PHASER phasing