X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION ? 293 Reservoir solution: 1:10 dilution of 0.2% (w/v) caffeine, cytosine, nicotinamide, gallic acid, tetrasodium pyrophosphate and 0.02 M HEPES pH 6.8 in 19% (w/v) PEG3350 and 0.3 M CaCl2
Unit Cell:
a: 33.004 Å b: 33.028 Å c: 41.338 Å α: 93.920° β: 103.170° γ: 118.330°
Symmetry:
Space Group: P 1
Crystal Properties:
Matthew's Coefficient: 1.79 Solvent Content: 31.34
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 AB INITIO PHASING THROUGHOUT 1.3500 39.3900 30261 1500 94.0100 0.1507 0.1646 19.9851
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
1.350 39.390 94.000 0.037 ? 17.700 3.500 ? 30273 ? ? ?
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 1.350 1.370 91.700 ? ? ? 3.100 ?
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 PETRA III, DESY BEAMLINE P11 1.0332 PETRA III, DESY P11
Software
Software Name Purpose Version
PDB_EXTRACT data extraction .
PHENIX refinement 1.17rc1_3603
SHELXE model building .
Coot model building .
Arcimboldo phasing .
Aimless data scaling .
XDS data reduction .
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