X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION ? 293 0.12 M alcohols (1,6-hexanediol, 1-butanol, 1,2-propanediol, 2-propanol, 1,4-butanediol, 1,3-propanediol), 0.1 M Sodium Hepes/MOPS pH 7.5, 40 % v/v ethylene glycol, 20 % w/v PEG 8000
Unit Cell:
a: 64.681 Å b: 72.027 Å c: 87.599 Å α: 90.000° β: 90.000° γ: 90.000°
Symmetry:
Space Group: P 21 21 21
Crystal Properties:
Matthew's Coefficient: 2.57 Solvent Content: 52.16
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 2.30 48.12 18260 906 97.01 0.2075 0.2707 53.19
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
2.298 48.12 97 0.07091 ? 5.23 1.9 ? 18264 ? ? 41.02
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 2.298 2.38 97.03 ? ? 2.05 1.9 ?
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 ESRF BEAMLINE ID30B 0.8266 ESRF ID30B
Software
Software Name Purpose Version
PHENIX refinement 1.18.2_3874
Aimless data scaling .
PHENIX phasing .
Coot model building .
PHENIX model building .
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