X-RAY DIFFRACTION Experimental Data & Validation


X-ray Experimental Help

Crystallization

Crystalization Experiments
Method Vapor Diffusion Sitting Drop
Temperature 296.0
Details 35% PEG 4000, 0.1M MES pH 6.5

Crystal Data

Unit Cell
Length (Å) Angle (°)
a = 52.56 α = 90
b = 51.35 β = 90
c = 55.46 γ = 90
Symmetry
Space Group P 21 21 21

Diffraction

Diffraction Experiment
ID # Data Collection Temperature
1 103
Diffraction Detector
Detector Diffraction Type Details Collection Date
CCD ADSC QUANTUM 315r -- 2016-06-08
Diffraction Radiation
Monochromator Protocol
-- SINGLE WAVELENGTH
Diffraction Detector Source
Source Type Wavelength List Synchrotron Site Beamline
SYNCHROTRON PAL/PLS BEAMLINE 7A (6B, 6C1) 0.979 PAL/PLS 7A (6B, 6C1)

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 50 99.0 -- -- -- 6.7 -- 9479 -- -- --
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)
2.0 2.1 -- -- -- -- -- --

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 2.06 26.279 -- 1.42 -- 9476 734 97.48 -- 0.2057 0.2021 0.2484 --
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 2.0601 2.2191 -- 134 1571 0.242 0.2697 -- 90.0
X Ray Diffraction 2.2191 2.4423 -- 140 1771 0.2198 0.2778 -- 100.0
X Ray Diffraction 2.4423 2.7954 -- 139 1777 0.226 0.2103 -- 100.0
X Ray Diffraction 2.7954 3.5205 -- 164 1780 0.1926 0.2527 -- 100.0
X Ray Diffraction 3.5205 26.2816 -- 157 1843 0.179 0.247 -- 98.0
RMS Deviations
Key Refinement Restraint Deviation
f_chiral_restr 0.037
f_plane_restr 0.003
f_dihedral_angle_d 11.861
f_angle_d 0.412
f_bond_d 0.002
Number of Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms Numbers
Protein Atoms 1248
Nucleic Acid Atoms 0
Heterogen Atoms 0
Solvent Atoms 143

Software

Software
Software Name Purpose
PHENIX refinement version: (1.10_2142: ???)
HKL-2000 data reduction
HKL-2000 data scaling
PHASER phasing