X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 5.0 277 1.0M lithium chloride, 20.0% polyethylene glycol 6000, 0.1M citric acid pH 5.0, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Unit Cell:
a: 92.266 Å b: 92.266 Å c: 112.850 Å α: 90.000° β: 90.000° γ: 90.000°
Symmetry:
Space Group: P 43 21 2
Crystal Properties:
Matthew's Coefficient: 3.04 Solvent Content: 59.51
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 2.4000 29.673 19570 997 99.4100 0.1863 0.2239 70.8527
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
2.40 29.673 96.700 0.058 ? 12.070 ? ? 19613 ? -3.000 66.457
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 2.390 2.480 76.600 ? ? 1.6 ? ?
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 SSRL BEAMLINE BL11-1 0.91837,0.97953,0.97903 SSRL BL11-1
Software
Software Name Purpose Version
MolProbity model building 3beta29
PDB_EXTRACT data extraction 3.10
SHELX phasing .
SHARP phasing .
XSCALE data scaling .
REFMAC refinement 5.7.0032
XDS data reduction .
SHELXD phasing .
autoSHARP phasing .
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