X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION ? 277 0.2M magnesium nitrate, 20.0% polyethylene glycol 3350, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Unit Cell:
a: 50.152 Å b: 98.168 Å c: 68.930 Å α: 90.000° β: 107.200° γ: 90.000°
Symmetry:
Space Group: P 1 21 1
Crystal Properties:
Matthew's Coefficient: 2.20 Solvent Content: 44.01
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 29.304 48740 2471 98.5800 0.1824 0.2324 36.0527
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 29.304 96.200 0.051 ? 10.680 ? ? 48771 ? -3.000 26.140
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 95.400 ? ? 1.5 ? ?
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 0.918401,0.979338,0.979111 ALS 8.2.2
Software
Software Name Purpose Version
MolProbity model building 3beta29
PDB_EXTRACT data extraction 3.10
SHELX phasing .
SHARP phasing .
XSCALE data scaling March 15, 2012
REFMAC refinement 5.7.0032
XDS data reduction .
SHELXD phasing .
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