X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 7.0 293 1.8M tri-ammonium citrate, PH 7.0, 0.5% ethyl acetate, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Unit Cell:
a: 100.063 Å b: 100.063 Å c: 159.190 Å α: 90.00° β: 90.00° γ: 90.00°
Symmetry:
Space Group: P 41 21 2
Crystal Properties:
Matthew's Coefficient: 2.64 Solvent Content: 53.49
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 THROUGHOUT 2.54 50 25161 1328 97.13 0.18502 0.24661 22.469
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
2.54 50 96.9 0.229 0.191 11.4 11.9 27323 26488 ? ? 37.62
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 2.54 2.59 ? ? ? 2.4 12.1 ?
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 1.0750 NSLS X29A
Software
Software Name Purpose Version
HKL-2000 data collection .
MOLREP phasing 10.2.23
REFMAC refinement 5.5.0109
HKL-2000 data reduction .
HKL-2000 data scaling .
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