X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 7.0 293 0.24 M sodium malonate pH 7.0, 20% PEG 3350
Unit Cell:
a: 82.006 Å b: 82.006 Å c: 161.448 Å α: 90.00° β: 90.00° γ: 90.00°
Symmetry:
Space Group: P 41 21 2
Crystal Properties:
Matthew's Coefficient: 2.32 Solvent Content: 47.00
Refinement Statistics
Diffraction ID Structure Solution Method Cross Validation Method Resolution Limit (High) Resolution Limit (Low) Number of Reflections (Observed) Number of Reflections (R-free) Percent Reflections (Observed) R-Work R-Free Mean Isotropic
X-RAY DIFFRACTION SAD FREE R-VALUE 1.852 32.615 46621 2340 97.76 0.1969 0.2431 ?
Data Collection
Overall
Resolution Limit (High) Resolution Limit (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
1.85 50 97.76 ? 0.061 37.2 7.8 ? 46621 ? ? ?
Highest Resolution Shell
# Resolution Limits (Low) Resolution Limits (High) Percent Possible (All) Percent Possible (Observed) R-Sym I (Observed) Mean I Over Sigma (Observed) Redundancy Number Unique Reflections (All)
1 1.85 1.88 99.1 ? 0.647 2.3 6.6 ?
Diffraction
Diffraction experiment
Crystal ID Scattering Type Data Collection Temprature Detector Detector Type Details Collection Date Monochromator Protocol
1 100 K ?
Radiation Source
Source Type Wavelength List Synchrotron Site Beamline
SYNCHROTRON CHESS BEAMLINE F1 0.9768 CHESS F1
Software
Software Name Purpose Version
PHENIX refinement (1.11.1_2575: ???)
HKL-2000 data reduction .
HKL-2000 data scaling .
PHENIX phasing .
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