X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 8.2 293 0.1 M Tris-HCl, 35% (w/v) PEG 3350, 0.2 M Li2SO4, 0.1 M LiCl, pH 8.2, hanging drop and soaking of crystals in UDPGlcA 100 mM, temperature 293K
Unit Cell:
a: 121.210 Å b: 121.210 Å c: 170.724 Å α: 90.00° β: 90.00° γ: 120.00°
Symmetry:
Space Group: P 65 2 2
Crystal Properties:
Matthew's Coefficient: 3.99 Solvent Content: 69.19
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 ARP/wARP THROUGHOUT 2.28 104.83 32197 1714 98.51 0.17746 0.21641 21.077
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
2.280 104.971 98.500 0.104 0.104 4.300 10.100 ? 33916 ? ? ?
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 2.28 2.40 93.80 ? 0.303 2.2 9.10 ?
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 NSLS BEAMLINE X12C 1.427 NSLS X12C
Software
Software Name Purpose Version
SCALA data scaling .
REFMAC refinement .
PDB_EXTRACT data extraction 2.000
MOSFLM data reduction .
ARP/wARP model building .
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