X-RAY DIFFRACTION Experimental Data & Validation


X-ray Experimental Help

Crystallization

Crystalization Experiments
Method Vapor Diffusion Sitting Drop
pH 8.5
Temperature 298.0
Details 15% PEG5000MME, 0.15M KSCN, 0.1M Tis-Cl, pH8.5 Cryo-protectant: 20% ethylene glycol

Crystal Data

Unit Cell
Length (Å) Angle (°)
a = 149.56 α = 90
b = 179.87 β = 90
c = 187.94 γ = 90
Symmetry
Space Group P 21 21 21

Diffraction

Diffraction Experiment
ID # Data Collection Temperature
1 100
Diffraction Detector
Detector Diffraction Type Details Collection Date
CCD ADSC QUANTUM 315r -- 2014-10-25
Diffraction Radiation
Monochromator Protocol
Horizontally Focusing Single Crystal Monochromator SINGLE WAVELENGTH
Diffraction Detector Source
Source Type Wavelength List Synchrotron Site Beamline
SYNCHROTRON NSRRC BEAMLINE BL13C1 0.97622 NSRRC BL13C1

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
2.53 30 99.4 0.069 -- -- 4.1 -- 165970 -- -- --
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)
2.52 2.61 97.5 0.582 -- -- 4.1 --

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 2.53 30.0 -- -- -- 157533 8361 98.8 -- 0.28 0.188 0.226 --
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 2.53 2.61 11012 -- -- 0.28 0.332 -- 97.5
Number of Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms Numbers
Protein Atoms 30855
Nucleic Acid Atoms 0
Heterogen Atoms 72
Solvent Atoms 780

Software

Software
Software Name Purpose
HKL-2000 data collection
HKL-2000 data reduction
HKL-2000 data scaling
REFMAC refinement
Coot model building
PHASER phasing
PHENIX refinement