X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 8.7 296 1.7 M potassium phosphate, 590 uM 3-nitrophenylboronic acid, pH 8.7, VAPOR DIFFUSION, HANGING DROP, temperature 296K
Unit Cell:
a: 119.108 Å b: 77.730 Å c: 99.010 Å α: 90.00° β: 115.86° γ: 90.00°
Symmetry:
Space Group: C 1 2 1
Crystal Properties:
Matthew's Coefficient: 2.60 Solvent Content: 52.74
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 MOLECULAR REPLACEMENT ? 2.15 20 42688 4260 ? ? 0.2110000 ?
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
2.15 20 98.0 0.0760000 ? 9.3 2.6 44406 43507 ? -3.0 12.82
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 2.15 2.25 94.7 ? ? 3.3 ? ?
Diffraction
Diffraction experiment
Crystal ID Scattering Type Data Collection Temprature Detector Detector Type Details Collection Date Monochromator Protocol
1 298 K
Radiation Source
Source Type Wavelength List Synchrotron Site Beamline
ROTATING ANODE RIGAKU RU200 1.5418 ? ?
Software
Software Name Purpose Version
X-PLOR model building .
X-PLOR refinement 3.851
DENZO data reduction .
SCALEPACK data scaling .
X-PLOR phasing .
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