X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 6.5 277 0.90M lithium chloride, 6.00% polyethylene glycol 6000, 0.1M HEPES pH 6.5, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Unit Cell:
a: 43.508 Å b: 63.203 Å c: 104.504 Å α: 90.000° β: 97.800° γ: 90.000°
Symmetry:
Space Group: P 1 21 1
Crystal Properties:
Matthew's Coefficient: 2.49 Solvent Content: 50.50
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 1.9100 28.923 43627 2199 98.9900 0.1715 0.2109 35.7943
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
1.91 28.923 96.600 0.042 ? 10.400 ? ? 43643 ? -3.000 32.356
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 1.910 1.980 97.600 ? ? 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 ALS BEAMLINE 8.2.2 0.9537,0.9796,0.9793 ALS 8.2.2
Software
Software Name Purpose Version
SHELX phasing .
REFMAC refinement 5.5.0110
XSCALE data scaling .
PDB_EXTRACT data extraction 3.10
XDS data reduction .
SHELXD phasing .
autoSHARP phasing .
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