X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 10.5 277 0.8000M K2HPO4, 0.2000M Li2SO4, 1.2000M NaH2PO4, 0.1M CAPS pH 10.5, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Unit Cell:
a: 65.920 Å b: 65.920 Å c: 89.390 Å α: 90.000° β: 90.000° γ: 90.000°
Symmetry:
Space Group: P 41 21 2
Crystal Properties:
Matthew's Coefficient: 2.98 Solvent Content: 58.68
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 SAD THROUGHOUT 2.110 29.476 11874 564 99.910 0.179 0.217 33.633
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
2.11 29.476 99.900 0.120 ? 9.680 ? ? 11917 ? -3.00 31.836
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 2.11 2.19 99.90 ? ? 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 APS BEAMLINE 23-ID-B ? APS 23-ID-B
Software
Software Name Purpose Version
REFMAC refinement 5.5.0053
PHENIX refinement .
SHELX phasing .
MolProbity model building 3beta29
XSCALE data scaling .
PDB_EXTRACT data extraction 3.006
XDS data reduction .
SHELXD phasing .
autoSHARP phasing .
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