X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION ? 298.0 30% PEG 4000, 0.2 M Ammonium sulfate, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K
Unit Cell:
a: 123.325 Å b: 123.325 Å c: 280.593 Å α: 90.00° β: 90.00° γ: 120.00°
Symmetry:
Space Group: H 3
Crystal Properties:
Matthew's Coefficient: 2.98 Solvent Content: 58.73
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 2.40 30.83 57916 2924 93.1 0.212 0.243 33.2
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
2.4 50.0 96.0 0.096 ? 13 9.7 60160 60160 0.0 0.0 28.5
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 2.40 2.49 72.3 ? ? 2.5 3.4 4512
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 NSLS BEAMLINE X29A 0.97900 NSLS X29A
Software
Software Name Purpose Version
CNS refinement 1.1
CBASS data collection .
HKL-2000 data reduction .
HKL-2000 data scaling .
SHELXD phasing .
SHARP phasing .
ARP/wARP model building .
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