X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 7.0 291 0.1M succinic acid, 15% PEG 3350 , pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 291K
Unit Cell:
a: 76.723 Å b: 76.723 Å c: 86.320 Å α: 90.00° β: 90.00° γ: 90.00°
Symmetry:
Space Group: P 41 21 2
Crystal Properties:
Matthew's Coefficient: 2.41 Solvent Content: 49.02
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 1.90 57.35 19581 1060 98.58 0.21058 0.25837 28.585
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
1.9 57.354 98.6 0.115 ? 25.4 14.8 20940 20641 1.0 1.0 35.5
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 1.90 1.97 91.5 ? ? 1.42 5.4 1881
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 19-ID 0.97932 APS 19-ID
Software
Software Name Purpose Version
REFMAC refinement 5.2.0005
SBC-Collect data collection .
HKL-2000 data scaling .
HKL-3000 phasing .
SHELXD phasing .
SHELXE model building .
MLPHARE phasing .
DM phasing .
SOLVE phasing .
RESOLVE phasing .
O model building .
Coot model building .
CCP4 phasing .
ARP/wARP model building .
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