X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 6.5 293 1.0 M Na citrate, 0.1 M Sodium cacodylate pH 6.5, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Unit Cell:
a: 129.716 Å b: 49.669 Å c: 45.132 Å α: 90.000° β: 94.720° γ: 90.000°
Symmetry:
Space Group: C 1 2 1
Crystal Properties:
Matthew's Coefficient: 2.36 Solvent Content: 47.88
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 1.450 27.186 50239 2551 98.990 0.157 0.176 18.557
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
1.45 27.186 94.800 0.036 ? 13.4 4.063 ? 50240 ? -3.00 15.987
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 1.45 1.50 85.90 ? ? 2.5 ? ?
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 SSRL BEAMLINE BL9-2 0.91837, 0.97927 SSRL BL9-2
Software
Software Name Purpose Version
REFMAC refinement 5.2.0019
PHENIX refinement .
SHELX phasing .
MolProbity model building 3beta29
XSCALE data scaling .
PDB_EXTRACT data extraction 3.006
MAR345 data collection CCD
XDS data reduction .
SHELXD phasing .
autoSHARP phasing .
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