X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 9.0 273 65% (+/-)-2-Methyl-2,4-Pentanediol, 0.1 M Bicine pH 9.0 , VAPOR DIFFUSION,SITTING DROP,NANODROP, temperature 273K
Unit Cell:
a: 61.481 Å b: 61.481 Å c: 113.148 Å α: 90.00° β: 90.00° γ: 90.00°
Symmetry:
Space Group: P 41 21 2
Crystal Properties:
Matthew's Coefficient: 2.50 Solvent Content: 50.33
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 MAD THROUGHOUT 1.85 41.63 18226 975 99.85 0.17301 0.21199 18.923
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
1.850 56.57 99.9 ? 0.079 16.4 6.7 19259 19259 ? ? 32.69
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 1.90 100.0 ? 0.548 2.8 6.1 1385
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 ALS BEAMLINE 8.3.1 1.019943, 0.979764, 0.979570 ALS 8.3.1
Software
Software Name Purpose Version
MOSFLM data reduction .
SCALA data scaling 4.2)
SOLVE phasing .
RESOLVE model building .
REFMAC refinement 5.1.24
CCP4 data scaling (SCALA)
RESOLVE phasing .
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