X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 7.2 291 0.08 M Potassium chloride 0.02 M Barium chloride dehydrate 32% v/v (+/-)-2-Methyl-2,4-pentanediol 0.012 M Spermine tetrahydrochloride
Unit Cell:
a: 107.730 Å b: 107.730 Å c: 47.390 Å α: 90.000° β: 90.000° γ: 90.000°
Symmetry:
Space Group: P 42 21 2
Crystal Properties:
Matthew's Coefficient: 2.24 Solvent Content: 44.99
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 2.51 35.58 9962 484 99.80 0.2751 0.3085 108.22
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
2.51 35.91 99.9 0.092 ? 22.8 25.1 ? 9962 ? ? 79.54
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 2.51 2.58 99.8 ? ? ? ? ?
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 SSRF BEAMLINE BL18U1 0.97915 SSRF BL18U1
Software
Software Name Purpose Version
PHENIX refinement 1.19.2_4158
xia2 data reduction .
xia2 data scaling .
PHASER phasing .
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