X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 7.0 310 Prior to crystallization, the protein at concentration of 162 mg/ml (dissolved in 50 mM Tris pH 7.4 and 20 mM NaCl) was mixed with 100 mM ketoprofen in 100% DMSO in ratio 9:1 (final ketoprofen concentration 10 mM) and incubated for several hours at 37 oC. Then, 0.2 ul of the protein solution was mixed with 0.2 ul of the well condition (24% PEG 3350, 50 mM K2HPO4 at pH 7.0). The crystallization plate was incubated at RT for 3 months, then for several days at 37 oC, and after the growth of the first HSA crystals, the plate was transferred to RT.
Unit Cell:
a: 170.499 Å b: 38.878 Å c: 98.501 Å α: 90.000° β: 104.470° γ: 90.000°
Symmetry:
Space Group: C 1 2 1
Crystal Properties:
Matthew's Coefficient: 2.38 Solvent Content: 48.28
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 2.6000 41.9200 15048 772 80.2500 0.1855 0.2307 51.8090
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
2.600 50.000 96.400 0.080 ? 9.300 4.200 ? 18925 ? ? ?
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 2.600 2.640 88.500 ? ? 1.3 3.500 ?
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 0.979 APS 19-ID
Software
Software Name Purpose Version
HKL-3000 data scaling .
REFMAC refinement 5.8.0266
PDB_EXTRACT data extraction 3.25
HKL-3000 data reduction .
MOLREP phasing .
Coot model building .
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