X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 6.5 277 F33Y-CuBMb (1.0 mM) in 100 mM tris pH 8, (pH adjusted H2SO4), was mixed 1:3 with well buffer (0.1 M sodium cacodylate pH 6.5, 0.2 M sodium acetate trihydrate with 30% w/v polyethylene glycol 8000) using the hanging drop method with 300 uL well buffer in the well of the crystallization tray. Crystals obtained by this method were soaked with 10 eq CuSO4 in a mixture of E-F33Y CuBMb and well buffer consistent with the original drop conditions to avoid dissolving the crystals and subsequently with 15eq potassium cyanide, in a mixture of E-F33Y-CuBMb and well buffer using pH 7.0 sodium cacodylate, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Unit Cell:
a: 39.734 Å b: 48.286 Å c: 77.691 Å α: 90.00° β: 90.00° γ: 90.00°
Symmetry:
Space Group: P 21 21 21
Crystal Properties:
Matthew's Coefficient: 2.16 Solvent Content: 43.01
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 1.80 41.01 13729 727 99.74 0.20079 0.24619 34.604
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
1.80 50 100 0.111 ? 23.3 ? 14457 14457 0 0 ?
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 1.8 1.86 100 ? ? 4.6 ? ?
Diffraction
Diffraction experiment
Crystal ID Scattering Type Data Collection Temprature Detector Detector Type Details Collection Date Monochromator Protocol
1 77 K
Radiation Source
Source Type Wavelength List Synchrotron Site Beamline
SYNCHROTRON NSLS BEAMLINE X29A 1.075 NSLS X29A
Software
Software Name Purpose Version
CBASS data collection .
MOLREP phasing .
REFMAC refinement 5
HKL-2000 data reduction .
HKL-2000 data scaling .
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