X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 5.3 297 0.1 M NaOAc pH 5.3, 0.2 M CaCl2, and 31% isopropanol
Unit Cell:
a: 42.300 Å b: 42.300 Å c: 16.320 Å α: 90.00° β: 90.00° γ: 90.00°
Symmetry:
Space Group: P 43 21 2
Crystal Properties:
Matthew's Coefficient: 2.03 Solvent Content: 39.3
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 2.082 21.150 1700 172 99.94 0.1620 0.1839 ?
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
2.082 21.15 100 0.04945 ? 13.92 2.0 ? 2053 ? ? ?
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 2.082 2.157 100 ? ? 5.49 2.0 ?
Diffraction
Diffraction experiment
Crystal ID Scattering Type Data Collection Temprature Detector Detector Type Details Collection Date Monochromator Protocol
1 133 K ?
Radiation Source
Source Type Wavelength List Synchrotron Site Beamline
ROTATING ANODE RIGAKU MICROMAX-003 1.54 ? ?
Software
Software Name Purpose Version
PHENIX refinement (1.10.1_2155: 000)
MOSFLM data reduction 7.2.1
Aimless data scaling 0.5.17
PHASER phasing (1.10.1_2155: 000)
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