X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 4.2 289 0.1 M NaOAc, 0.02M CaCl2.dH20 15% MPD
Unit Cell:
a: 62.580 Å b: 62.580 Å c: 173.490 Å α: 90.00° β: 90.00° γ: 90.00°
Symmetry:
Space Group: P 41
Crystal Properties:
Matthew's Coefficient: 2.67 Solvent Content: 53.60
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 MOLECULAR REPLACEMENT FREE R-VALUE 1.850 42.472 55828 2712 98.65 0.2049 0.2414 ?
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 42.472 99 0.05854 ? 9.84 4.7 ? 56223 ? ? 57.88
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 1.917 99 ? ? 0.40 4.7 ?
Diffraction
Diffraction experiment
Crystal ID Scattering Type Data Collection Temprature Detector Detector Type Details Collection Date Monochromator Protocol
1 80 K ?
Radiation Source
Source Type Wavelength List Synchrotron Site Beamline
SYNCHROTRON DIAMOND BEAMLINE I03 0.9763 Diamond I03
Software
Software Name Purpose Version
PHENIX refinement (1.10.1_2155: ???)
xia2 data reduction .
DIALS data scaling .
PHASER phasing .
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