X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 7.0 291 10-16 % PEG-3350, 2-4% Tryptone, 50 mM HEPES pH = 7.0 1:1 drop ratio corcrystal:14 mg/mL protein incubated with 10 mM ligand 1 h before drop set up
Unit Cell:
a: 77.784 Å b: 77.784 Å c: 231.185 Å α: 90.000° β: 90.000° γ: 120.000°
Symmetry:
Space Group: P 65 2 2
Crystal Properties:
Matthew's Coefficient: 2.72 Solvent Content: 55
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 1.90 43.86 32954 1684 98.00 0.2103 0.2518 40.20
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
1.9 46.24 99.9 0.083 ? 31.7 37.5 ? 33562 ? ? 34.01
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 1.90 1.94 98.6 ? ? 3.0 ? ?
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 8.2.2 1.0 ALS 8.2.2
Software
Software Name Purpose Version
PHENIX refinement 1.20.1_4487
XDS data reduction .
Aimless data scaling .
PHASER phasing .
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