X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 8.0 291 6% PEG 8000, 0.2M sodium chloride, 0.1M tris, pH 8.0. The protein stock solution was supplemented with 5% Ethylene Glycol, and 1:100 (m:m) Endoproteinase Glu-C. vapor diffusion, temperature 291K, VAPOR DIFFUSION
Unit Cell:
a: 46.066 Å b: 106.150 Å c: 107.335 Å α: 90.000° β: 97.160° γ: 90.000°
Symmetry:
Space Group: P 1 21 1
Crystal Properties:
Matthew's Coefficient: 2.14 Solvent Content: 42.42
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 2.300 20.000 44569 2233 98.072 0.230 0.277 48.527
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
2.200 50.000 94.700 0.063 ? ? 3.400 ? 49354 ? ? ?
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 2.20 2.28 68.70 ? ? ? 1.90 3533
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 23-ID-B 0.96863 APS 23-ID-B
Software
Software Name Purpose Version
DENZO data reduction .
SCALEPACK data scaling .
PHASER phasing .
REFMAC refinement 5.4.0069
PDB_EXTRACT data extraction 3.005
HKL-2000 data reduction .
HKL-2000 data scaling .
tlsmd refinement .
FFAS03/SCWRL refinement .
Coot model building .
MolProbity model building .
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